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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa: 1 curr_seq: _GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC 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 30 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa: 1 curr_seq: _GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC 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 30 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa: 1 curr_seq: _GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC 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 30 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa: 1 curr_seq: _GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC 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 30 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa: 1 curr_seq: _GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC 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 30 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa: 1 curr_seq: _GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC 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 30 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa: 1 curr_seq: _GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC 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 30 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa: 1 curr_seq: _GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC 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 30 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa: 1 curr_seq: _GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC 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 30 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Ile-AAT-1-68c3ddd2/inputs/seq.fa: 1 curr_seq: _GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGGUCUGUAGCUCAGUUGGUUAGAGCGCAC 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 30 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 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 155 n_atoms_counter: 155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 30.000000 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: -114.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093690 (E_RNA) where: Base-Base interactions energy: -2.680 where: short stacking energy: -2.680 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -114.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093690 (E_RNA) where: Base-Base interactions energy: -2.680 where: short stacking energy: -2.680 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -114.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093690 (E_RNA) where: Base-Base interactions energy: -2.680 where: short stacking energy: -2.680 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -114.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093690 (E_RNA) where: Base-Base interactions energy: -2.680 where: short stacking energy: -2.680 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -114.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093690 (E_RNA) where: Base-Base interactions energy: -2.680 where: short stacking energy: -2.680 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -114.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093690 (E_RNA) where: Base-Base interactions energy: -2.680 where: short stacking energy: -2.680 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -114.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093690 (E_RNA) where: Base-Base interactions energy: -2.680 where: short stacking energy: -2.680 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -114.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093690 (E_RNA) where: Base-Base interactions energy: -2.680 where: short stacking energy: -2.680 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -114.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093690 (E_RNA) where: Base-Base interactions energy: -2.680 where: short stacking energy: -2.680 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -114.093690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.093690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.093690 (E_RNA) where: Base-Base interactions energy: -2.680 where: short stacking energy: -2.680 Base-Backbone interact. energy: -0.000 local terms energy: -111.413792 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -7.309 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -178.952606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.952606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.952606 (E_RNA) where: Base-Base interactions energy: -92.645 where: short stacking energy: -78.262 Base-Backbone interact. energy: -0.031 local terms energy: -86.276579 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -14.127 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -168.964771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.964771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.964771 (E_RNA) where: Base-Base interactions energy: -70.765 where: short stacking energy: -67.312 Base-Backbone interact. energy: 0.486 local terms energy: -98.686158 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -18.694 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -169.678094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.678094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.678094 (E_RNA) where: Base-Base interactions energy: -72.164 where: short stacking energy: -55.695 Base-Backbone interact. energy: -0.168 local terms energy: -97.346134 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -18.372 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -164.472039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.472039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.472039 (E_RNA) where: Base-Base interactions energy: -79.438 where: short stacking energy: -61.682 Base-Backbone interact. energy: -0.094 local terms energy: -84.940339 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -6.838 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -151.819921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.819921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.819921 (E_RNA) where: Base-Base interactions energy: -74.185 where: short stacking energy: -50.737 Base-Backbone interact. energy: -0.861 local terms energy: -76.773833 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -3.577 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -131.837384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.837384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.837384 (E_RNA) where: Base-Base interactions energy: -58.613 where: short stacking energy: -47.499 Base-Backbone interact. energy: -1.814 local terms energy: -71.410360 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: 1.571 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -130.037467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.037467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.037467 (E_RNA) where: Base-Base interactions energy: -58.453 where: short stacking energy: -52.493 Base-Backbone interact. energy: -0.139 local terms energy: -71.445242 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -7.838 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -117.479663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.479663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.479663 (E_RNA) where: Base-Base interactions energy: -52.661 where: short stacking energy: -51.189 Base-Backbone interact. energy: 2.813 local terms energy: -67.632062 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -5.334 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -114.301065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.301065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.301065 (E_RNA) where: Base-Base interactions energy: -6.298 where: short stacking energy: -6.298 Base-Backbone interact. energy: -0.000 local terms energy: -108.002867 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -7.270 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -115.348414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.348414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.348414 (E_RNA) where: Base-Base interactions energy: -44.863 where: short stacking energy: -42.229 Base-Backbone interact. energy: 0.805 local terms energy: -71.289684 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -0.339 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -227.055385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.055385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.055385 (E_RNA) where: Base-Base interactions energy: -141.636 where: short stacking energy: -69.692 Base-Backbone interact. energy: -0.358 local terms energy: -85.061423 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -16.562 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -186.761087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.761087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.761087 (E_RNA) where: Base-Base interactions energy: -94.806 where: short stacking energy: -70.213 Base-Backbone interact. energy: -0.403 local terms energy: -91.552292 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -14.376 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -202.162184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.162184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.162184 (E_RNA) where: Base-Base interactions energy: -116.981 where: short stacking energy: -67.309 Base-Backbone interact. energy: -0.497 local terms energy: -84.683682 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -18.650 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -166.252336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.252336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.252336 (E_RNA) where: Base-Base interactions energy: -77.520 where: short stacking energy: -56.652 Base-Backbone interact. energy: -1.107 local terms energy: -87.625008 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -12.699 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -156.614103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.614103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.614103 (E_RNA) where: Base-Base interactions energy: -73.214 where: short stacking energy: -60.286 Base-Backbone interact. energy: 0.554 local terms energy: -83.954800 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -9.651 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -122.525633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.525633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.525633 (E_RNA) where: Base-Base interactions energy: -53.500 where: short stacking energy: -40.028 Base-Backbone interact. energy: -0.277 local terms energy: -68.748724 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -0.130 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -122.234616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.234616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.234616 (E_RNA) where: Base-Base interactions energy: -52.819 where: short stacking energy: -40.471 Base-Backbone interact. energy: -0.113 local terms energy: -69.303230 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -2.471 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -178.682637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.682637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.682637 (E_RNA) where: Base-Base interactions energy: -98.249 where: short stacking energy: -50.699 Base-Backbone interact. energy: -0.078 local terms energy: -80.355431 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -7.926 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -112.234345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.234345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.234345 (E_RNA) where: Base-Base interactions energy: -50.311 where: short stacking energy: -41.805 Base-Backbone interact. energy: 1.081 local terms energy: -63.003940 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -4.291 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -110.344304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.344304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.344304 (E_RNA) where: Base-Base interactions energy: -41.099 where: short stacking energy: -37.319 Base-Backbone interact. energy: -0.071 local terms energy: -69.174862 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: 2.058 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -234.626750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.626750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.626750 (E_RNA) where: Base-Base interactions energy: -152.796 where: short stacking energy: -80.422 Base-Backbone interact. energy: -1.272 local terms energy: -80.559164 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -16.952 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: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -240.482577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.482577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.482577 (E_RNA) where: Base-Base interactions energy: -144.117 where: short stacking energy: -70.877 Base-Backbone interact. energy: -0.151 local terms energy: -96.214171 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -19.915 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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -199.170146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.170146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.170146 (E_RNA) where: Base-Base interactions energy: -103.682 where: short stacking energy: -75.664 Base-Backbone interact. energy: -2.459 local terms energy: -93.028819 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -18.866 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -182.637391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.637391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.637391 (E_RNA) where: Base-Base interactions energy: -82.807 where: short stacking energy: -71.505 Base-Backbone interact. energy: 0.714 local terms energy: -100.544112 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -22.180 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -214.962808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.962808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.962808 (E_RNA) where: Base-Base interactions energy: -126.797 where: short stacking energy: -68.261 Base-Backbone interact. energy: 0.078 local terms energy: -88.242970 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -14.778 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -170.083703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.083703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.083703 (E_RNA) where: Base-Base interactions energy: -84.535 where: short stacking energy: -60.349 Base-Backbone interact. energy: -0.184 local terms energy: -85.365126 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -11.583 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -206.563448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.563448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.563448 (E_RNA) where: Base-Base interactions energy: -124.067 where: short stacking energy: -68.796 Base-Backbone interact. energy: -0.213 local terms energy: -82.283758 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -14.093 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -143.709027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.709027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.709027 (E_RNA) where: Base-Base interactions energy: -69.507 where: short stacking energy: -32.381 Base-Backbone interact. energy: -0.411 local terms energy: -73.791025 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -8.195 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -120.632167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.632167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.632167 (E_RNA) where: Base-Base interactions energy: -45.751 where: short stacking energy: -45.751 Base-Backbone interact. energy: -0.158 local terms energy: -74.723412 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -5.171 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -101.923665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.923665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.923665 (E_RNA) where: Base-Base interactions energy: -29.700 where: short stacking energy: -12.940 Base-Backbone interact. energy: -0.693 local terms energy: -71.530009 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: 5.078 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -230.124520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.124520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124520 (E_RNA) where: Base-Base interactions energy: -137.575 where: short stacking energy: -72.969 Base-Backbone interact. energy: -0.691 local terms energy: -91.858234 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -15.796 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: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -245.373133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.373133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.373133 (E_RNA) where: Base-Base interactions energy: -159.434 where: short stacking energy: -68.210 Base-Backbone interact. energy: 0.178 local terms energy: -86.117515 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -10.480 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -200.880012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.880012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.880012 (E_RNA) where: Base-Base interactions energy: -119.960 where: short stacking energy: -64.015 Base-Backbone interact. energy: -0.074 local terms energy: -80.845939 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -11.190 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: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -251.565789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.565789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.565789 (E_RNA) where: Base-Base interactions energy: -156.519 where: short stacking energy: -102.443 Base-Backbone interact. energy: 0.122 local terms energy: -95.168775 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -26.272 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -165.784669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.784669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.784669 (E_RNA) where: Base-Base interactions energy: -83.753 where: short stacking energy: -60.230 Base-Backbone interact. energy: -0.352 local terms energy: -81.680054 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -13.689 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -216.536387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.536387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.536387 (E_RNA) where: Base-Base interactions energy: -128.611 where: short stacking energy: -74.831 Base-Backbone interact. energy: -0.200 local terms energy: -87.725369 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -13.912 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -154.545749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.545749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.545749 (E_RNA) where: Base-Base interactions energy: -69.978 where: short stacking energy: -50.030 Base-Backbone interact. energy: -0.372 local terms energy: -84.195895 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -9.038 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: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -159.509045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.509045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.509045 (E_RNA) where: Base-Base interactions energy: -85.229 where: short stacking energy: -50.467 Base-Backbone interact. energy: 0.558 local terms energy: -74.838406 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -0.553 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -113.022947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.022947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.022947 (E_RNA) where: Base-Base interactions energy: -40.416 where: short stacking energy: -39.852 Base-Backbone interact. energy: 0.414 local terms energy: -73.020694 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -6.917 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -107.922931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.922931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.922931 (E_RNA) where: Base-Base interactions energy: -48.488 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.287 local terms energy: -59.147328 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: 0.679 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: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -241.751301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.751301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.751301 (E_RNA) where: Base-Base interactions energy: -158.926 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.461 local terms energy: -82.363867 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -6.053 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -228.858019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.858019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.858019 (E_RNA) where: Base-Base interactions energy: -134.895 where: short stacking energy: -66.803 Base-Backbone interact. energy: -2.852 local terms energy: -91.110561 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -15.398 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -265.494220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.494220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.494220 (E_RNA) where: Base-Base interactions energy: -177.891 where: short stacking energy: -87.919 Base-Backbone interact. energy: -0.364 local terms energy: -87.239328 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -20.339 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -212.508658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.508658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.508658 (E_RNA) where: Base-Base interactions energy: -119.902 where: short stacking energy: -68.564 Base-Backbone interact. energy: -0.079 local terms energy: -92.527987 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -12.783 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -227.497769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.497769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.497769 (E_RNA) where: Base-Base interactions energy: -123.517 where: short stacking energy: -77.133 Base-Backbone interact. energy: -0.737 local terms energy: -103.243316 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -24.302 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: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -168.502608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.502608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.502608 (E_RNA) where: Base-Base interactions energy: -83.685 where: short stacking energy: -61.528 Base-Backbone interact. energy: -0.827 local terms energy: -83.990952 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -14.641 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -198.261187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.261187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.261187 (E_RNA) where: Base-Base interactions energy: -121.899 where: short stacking energy: -75.426 Base-Backbone interact. energy: 0.361 local terms energy: -76.723347 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -11.213 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: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -151.893036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.893036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.893036 (E_RNA) where: Base-Base interactions energy: -72.442 where: short stacking energy: -39.898 Base-Backbone interact. energy: -0.725 local terms energy: -78.726265 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -11.716 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -103.901785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.901785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.901785 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -38.524 Base-Backbone interact. energy: 0.414 local terms energy: -63.546521 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: 1.596 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -110.972000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.972000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.972000 (E_RNA) where: Base-Base interactions energy: -40.178 where: short stacking energy: -38.503 Base-Backbone interact. energy: -0.198 local terms energy: -70.596492 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -6.280 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -257.545138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.545138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.545138 (E_RNA) where: Base-Base interactions energy: -160.558 where: short stacking energy: -80.185 Base-Backbone interact. energy: -1.383 local terms energy: -95.604017 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -22.978 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: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -267.316977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.316977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.316977 (E_RNA) where: Base-Base interactions energy: -172.603 where: short stacking energy: -77.319 Base-Backbone interact. energy: -0.652 local terms energy: -94.062268 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -15.489 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -247.321478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.321478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.321478 (E_RNA) where: Base-Base interactions energy: -151.963 where: short stacking energy: -83.691 Base-Backbone interact. energy: -0.260 local terms energy: -95.098975 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -22.539 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: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -242.916305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.916305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.916305 (E_RNA) where: Base-Base interactions energy: -156.495 where: short stacking energy: -76.426 Base-Backbone interact. energy: -0.373 local terms energy: -86.048293 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -14.614 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: 5, replica: 9 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -202.151389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.151389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.151389 (E_RNA) where: Base-Base interactions energy: -127.250 where: short stacking energy: -78.874 Base-Backbone interact. energy: 0.853 local terms energy: -75.753846 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -13.565 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -220.877836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.877836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.877836 (E_RNA) where: Base-Base interactions energy: -136.343 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.799 local terms energy: -83.735371 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -17.150 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: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -129.288939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.288939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.288939 (E_RNA) where: Base-Base interactions energy: -51.709 where: short stacking energy: -34.442 Base-Backbone interact. energy: -0.241 local terms energy: -77.338882 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -4.621 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: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -144.178689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.178689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.178689 (E_RNA) where: Base-Base interactions energy: -81.337 where: short stacking energy: -48.483 Base-Backbone interact. energy: -1.485 local terms energy: -61.356089 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -0.235 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: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -112.965271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.965271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.965271 (E_RNA) where: Base-Base interactions energy: -44.587 where: short stacking energy: -44.515 Base-Backbone interact. energy: -0.577 local terms energy: -67.800802 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -0.164 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -109.498257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.498257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.498257 (E_RNA) where: Base-Base interactions energy: -37.915 where: short stacking energy: -33.128 Base-Backbone interact. energy: -0.446 local terms energy: -71.136992 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -5.482 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: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -272.651856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.651856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.651856 (E_RNA) where: Base-Base interactions energy: -169.702 where: short stacking energy: -83.069 Base-Backbone interact. energy: -0.954 local terms energy: -101.995346 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -24.482 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -256.101053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.101053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.101053 (E_RNA) where: Base-Base interactions energy: -164.035 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.562 local terms energy: -91.504414 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -18.511 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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -233.550077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.550077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.550077 (E_RNA) where: Base-Base interactions energy: -155.461 where: short stacking energy: -68.113 Base-Backbone interact. energy: -1.413 local terms energy: -76.676038 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -12.925 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -264.744145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.744145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.744145 (E_RNA) where: Base-Base interactions energy: -165.274 where: short stacking energy: -78.795 Base-Backbone interact. energy: -0.113 local terms energy: -99.356648 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -20.349 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: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -243.789947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.789947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.789947 (E_RNA) where: Base-Base interactions energy: -140.144 where: short stacking energy: -78.631 Base-Backbone interact. energy: 0.543 local terms energy: -104.189193 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -22.211 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: 9 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -205.575937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.575937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.575937 (E_RNA) where: Base-Base interactions energy: -122.324 where: short stacking energy: -65.461 Base-Backbone interact. energy: -0.493 local terms energy: -82.759110 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -12.301 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: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -114.081502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.081502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.081502 (E_RNA) where: Base-Base interactions energy: -43.247 where: short stacking energy: -42.659 Base-Backbone interact. energy: -0.291 local terms energy: -70.543064 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -3.732 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: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -136.170729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.170729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.170729 (E_RNA) where: Base-Base interactions energy: -74.921 where: short stacking energy: -44.626 Base-Backbone interact. energy: -0.499 local terms energy: -60.750463 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -5.630 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -111.830193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.830193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.830193 (E_RNA) where: Base-Base interactions energy: -49.958 where: short stacking energy: -37.989 Base-Backbone interact. energy: -0.281 local terms energy: -61.591639 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: 1.067 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: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -104.806844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.806844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.806844 (E_RNA) where: Base-Base interactions energy: -29.455 where: short stacking energy: -22.251 Base-Backbone interact. energy: -0.533 local terms energy: -74.818730 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -1.015 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -283.262540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.262540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.262540 (E_RNA) where: Base-Base interactions energy: -180.207 where: short stacking energy: -85.742 Base-Backbone interact. energy: 0.034 local terms energy: -103.089617 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -22.982 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -273.398918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.398918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.398918 (E_RNA) where: Base-Base interactions energy: -176.313 where: short stacking energy: -88.724 Base-Backbone interact. energy: 0.185 local terms energy: -97.270588 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -16.599 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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -220.070059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.070059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.070059 (E_RNA) where: Base-Base interactions energy: -139.515 where: short stacking energy: -68.989 Base-Backbone interact. energy: 0.078 local terms energy: -80.632494 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -16.122 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: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -274.628614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.628614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.628614 (E_RNA) where: Base-Base interactions energy: -172.092 where: short stacking energy: -87.925 Base-Backbone interact. energy: -1.018 local terms energy: -101.517959 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -21.274 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: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -237.414562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.414562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.414562 (E_RNA) where: Base-Base interactions energy: -146.854 where: short stacking energy: -81.152 Base-Backbone interact. energy: -0.042 local terms energy: -90.519070 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -23.426 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -216.769645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.769645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.769645 (E_RNA) where: Base-Base interactions energy: -135.756 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.658 local terms energy: -80.355173 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -16.207 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: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -116.324835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.324835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.324835 (E_RNA) where: Base-Base interactions energy: -49.477 where: short stacking energy: -47.522 Base-Backbone interact. energy: 0.359 local terms energy: -67.206996 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -8.695 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: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -138.146956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.146956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.146956 (E_RNA) where: Base-Base interactions energy: -64.623 where: short stacking energy: -48.072 Base-Backbone interact. energy: -0.225 local terms energy: -73.298949 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -8.697 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: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -128.830803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.830803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.830803 (E_RNA) where: Base-Base interactions energy: -61.143 where: short stacking energy: -42.468 Base-Backbone interact. energy: -0.262 local terms energy: -67.426076 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -7.078 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -108.400465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.400465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.400465 (E_RNA) where: Base-Base interactions energy: -42.705 where: short stacking energy: -42.905 Base-Backbone interact. energy: -0.346 local terms energy: -65.349230 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -4.878 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: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -296.150656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.150656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.150656 (E_RNA) where: Base-Base interactions energy: -188.358 where: short stacking energy: -96.540 Base-Backbone interact. energy: -0.452 local terms energy: -107.340499 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -27.189 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -293.165564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.165564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.165564 (E_RNA) where: Base-Base interactions energy: -195.436 where: short stacking energy: -92.759 Base-Backbone interact. energy: -2.097 local terms energy: -95.632725 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -19.038 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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -274.218202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.218202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.218202 (E_RNA) where: Base-Base interactions energy: -171.930 where: short stacking energy: -83.280 Base-Backbone interact. energy: 1.455 local terms energy: -103.743264 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -23.703 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -286.679941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.679941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.679941 (E_RNA) where: Base-Base interactions energy: -204.438 where: short stacking energy: -72.649 Base-Backbone interact. energy: -0.639 local terms energy: -81.602463 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -20.605 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: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -230.205508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.205508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.205508 (E_RNA) where: Base-Base interactions energy: -143.965 where: short stacking energy: -67.898 Base-Backbone interact. energy: -0.681 local terms energy: -85.558704 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -18.619 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: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -242.695151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.695151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.695151 (E_RNA) where: Base-Base interactions energy: -155.233 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.035 local terms energy: -87.427187 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -12.177 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -181.042648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.042648 (E_RNA) where: Base-Base interactions energy: -114.245 where: short stacking energy: -52.365 Base-Backbone interact. energy: -0.967 local terms energy: -65.830548 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -7.044 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: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -118.837238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.837238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.837238 (E_RNA) where: Base-Base interactions energy: -47.364 where: short stacking energy: -40.007 Base-Backbone interact. energy: -0.064 local terms energy: -71.409065 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -6.295 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -106.696466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.696466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.696466 (E_RNA) where: Base-Base interactions energy: -43.932 where: short stacking energy: -42.603 Base-Backbone interact. energy: -0.246 local terms energy: -62.518626 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: 1.291 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: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -104.716262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.716262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.716262 (E_RNA) where: Base-Base interactions energy: -42.785 where: short stacking energy: -38.629 Base-Backbone interact. energy: -0.058 local terms energy: -61.873462 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -7.828 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: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -317.223496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.223496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.223496 (E_RNA) where: Base-Base interactions energy: -213.333 where: short stacking energy: -101.434 Base-Backbone interact. energy: -0.380 local terms energy: -103.510979 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -28.063 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: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -286.269193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.269193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.269193 (E_RNA) where: Base-Base interactions energy: -193.260 where: short stacking energy: -82.134 Base-Backbone interact. energy: 0.083 local terms energy: -93.092748 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -16.612 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -275.151306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.151306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.151306 (E_RNA) where: Base-Base interactions energy: -175.566 where: short stacking energy: -84.720 Base-Backbone interact. energy: -0.633 local terms energy: -98.953125 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -17.742 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -303.356653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.356653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.356653 (E_RNA) where: Base-Base interactions energy: -201.392 where: short stacking energy: -94.264 Base-Backbone interact. energy: -0.855 local terms energy: -101.110218 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -26.086 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: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -242.805614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.805614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.805614 (E_RNA) where: Base-Base interactions energy: -162.778 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.610 local terms energy: -79.418084 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -15.828 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: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -225.093188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.093188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.093188 (E_RNA) where: Base-Base interactions energy: -140.194 where: short stacking energy: -69.001 Base-Backbone interact. energy: -0.172 local terms energy: -84.727159 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -15.788 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: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -193.288721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.288721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.288721 (E_RNA) where: Base-Base interactions energy: -116.289 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.968 local terms energy: -76.031295 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -4.950 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -117.811577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.811577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.811577 (E_RNA) where: Base-Base interactions energy: -42.644 where: short stacking energy: -35.799 Base-Backbone interact. energy: 0.098 local terms energy: -75.265791 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -8.686 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: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -109.453460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.453460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.453460 (E_RNA) where: Base-Base interactions energy: -49.104 where: short stacking energy: -47.101 Base-Backbone interact. energy: -0.313 local terms energy: -60.036261 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -3.703 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: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -112.513033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.513033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.513033 (E_RNA) where: Base-Base interactions energy: -43.378 where: short stacking energy: -43.093 Base-Backbone interact. energy: -0.211 local terms energy: -68.924332 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -7.778 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -316.875392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.875392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875392 (E_RNA) where: Base-Base interactions energy: -209.339 where: short stacking energy: -103.651 Base-Backbone interact. energy: -0.017 local terms energy: -107.518989 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -29.450 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -285.724887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.724887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.724887 (E_RNA) where: Base-Base interactions energy: -195.261 where: short stacking energy: -85.378 Base-Backbone interact. energy: -0.829 local terms energy: -89.635688 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -14.123 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -310.976353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.976353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.976353 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -93.118 Base-Backbone interact. energy: -1.304 local terms energy: -106.181970 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -29.045 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: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -271.677272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.677272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.677272 (E_RNA) where: Base-Base interactions energy: -177.377 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.677 local terms energy: -93.623219 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -19.418 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: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -240.648441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.648441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.648441 (E_RNA) where: Base-Base interactions energy: -150.903 where: short stacking energy: -78.570 Base-Backbone interact. energy: -0.123 local terms energy: -89.622880 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -16.798 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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -217.600517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.600517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.600517 (E_RNA) where: Base-Base interactions energy: -136.573 where: short stacking energy: -71.022 Base-Backbone interact. energy: 0.028 local terms energy: -81.055617 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -15.193 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -205.534877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.534877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.534877 (E_RNA) where: Base-Base interactions energy: -132.200 where: short stacking energy: -67.501 Base-Backbone interact. energy: 0.129 local terms energy: -73.463337 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -13.122 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: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -115.867877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.867877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.867877 (E_RNA) where: Base-Base interactions energy: -43.715 where: short stacking energy: -39.853 Base-Backbone interact. energy: 0.435 local terms energy: -72.588167 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -6.779 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: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -111.676610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.676610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.676610 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -40.268 Base-Backbone interact. energy: -0.313 local terms energy: -69.182989 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -3.963 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: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -114.664627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.664627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.664627 (E_RNA) where: Base-Base interactions energy: -48.209 where: short stacking energy: -34.285 Base-Backbone interact. energy: -0.319 local terms energy: -66.136518 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -5.364 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: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -351.217501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.217501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.217501 (E_RNA) where: Base-Base interactions energy: -232.028 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.006 local terms energy: -119.183969 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -35.652 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -314.769902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.769902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.769902 (E_RNA) where: Base-Base interactions energy: -218.922 where: short stacking energy: -91.679 Base-Backbone interact. energy: 0.219 local terms energy: -96.066631 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -21.996 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -287.215266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.215266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.215266 (E_RNA) where: Base-Base interactions energy: -190.393 where: short stacking energy: -94.667 Base-Backbone interact. energy: -1.177 local terms energy: -95.645294 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -16.888 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -262.112967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.112967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.112967 (E_RNA) where: Base-Base interactions energy: -159.820 where: short stacking energy: -81.244 Base-Backbone interact. energy: -0.613 local terms energy: -101.680267 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -20.966 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: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -242.874929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.874929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.874929 (E_RNA) where: Base-Base interactions energy: -149.746 where: short stacking energy: -86.267 Base-Backbone interact. energy: 0.029 local terms energy: -93.157661 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -19.901 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -236.768557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.768557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.768557 (E_RNA) where: Base-Base interactions energy: -155.416 where: short stacking energy: -61.640 Base-Backbone interact. energy: -0.216 local terms energy: -81.136709 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -9.657 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: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -216.847930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.847930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.847930 (E_RNA) where: Base-Base interactions energy: -128.319 where: short stacking energy: -66.095 Base-Backbone interact. energy: -1.193 local terms energy: -87.336088 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -13.044 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: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -113.072285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.072285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.072285 (E_RNA) where: Base-Base interactions energy: -50.393 where: short stacking energy: -36.530 Base-Backbone interact. energy: 0.884 local terms energy: -63.562512 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -3.227 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: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -115.553905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.553905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.553905 (E_RNA) where: Base-Base interactions energy: -45.224 where: short stacking energy: -44.122 Base-Backbone interact. energy: -0.025 local terms energy: -70.304164 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: 0.927 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -119.391719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.391719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.391719 (E_RNA) where: Base-Base interactions energy: -59.771 where: short stacking energy: -32.352 Base-Backbone interact. energy: -0.171 local terms energy: -59.449541 where: bonds (distance) C4'-P energy: -7.273 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -0.778 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: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -355.928823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.928823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.928823 (E_RNA) where: Base-Base interactions energy: -235.748 where: short stacking energy: -106.369 Base-Backbone interact. energy: -1.169 local terms energy: -119.011568 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -32.498 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -312.105443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.105443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.105443 (E_RNA) where: Base-Base interactions energy: -210.442 where: short stacking energy: -94.193 Base-Backbone interact. energy: -0.376 local terms energy: -101.286969 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -23.425 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -285.762187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.762187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.762187 (E_RNA) where: Base-Base interactions energy: -188.199 where: short stacking energy: -78.268 Base-Backbone interact. energy: -0.382 local terms energy: -97.181684 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -20.797 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -257.402943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.402943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.402943 (E_RNA) where: Base-Base interactions energy: -174.258 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.900 local terms energy: -82.244644 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -13.822 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -254.565039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.565039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.565039 (E_RNA) where: Base-Base interactions energy: -166.056 where: short stacking energy: -75.166 Base-Backbone interact. energy: -2.282 local terms energy: -86.227060 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -11.091 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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -204.390918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.390918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.390918 (E_RNA) where: Base-Base interactions energy: -120.970 where: short stacking energy: -58.693 Base-Backbone interact. energy: -0.382 local terms energy: -83.038953 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -10.189 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: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -217.401596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.401596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.401596 (E_RNA) where: Base-Base interactions energy: -132.475 where: short stacking energy: -57.833 Base-Backbone interact. energy: 0.594 local terms energy: -85.520355 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -16.983 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -133.690446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.690446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.690446 (E_RNA) where: Base-Base interactions energy: -59.730 where: short stacking energy: -53.994 Base-Backbone interact. energy: -1.827 local terms energy: -72.133475 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -9.257 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: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -113.772093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.772093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.772093 (E_RNA) where: Base-Base interactions energy: -43.192 where: short stacking energy: -41.304 Base-Backbone interact. energy: -0.549 local terms energy: -70.031590 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -4.014 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: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -107.278470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.278470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.278470 (E_RNA) where: Base-Base interactions energy: -36.303 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.558 local terms energy: -70.417992 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -1.528 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: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -351.630624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.630624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.630624 (E_RNA) where: Base-Base interactions energy: -237.489 where: short stacking energy: -99.212 Base-Backbone interact. energy: -0.380 local terms energy: -113.761537 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -31.429 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: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -312.616726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.616726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.616726 (E_RNA) where: Base-Base interactions energy: -208.775 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.837 local terms energy: -103.004393 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -24.320 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -296.085864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.085864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.085864 (E_RNA) where: Base-Base interactions energy: -194.894 where: short stacking energy: -85.728 Base-Backbone interact. energy: -1.023 local terms energy: -100.169512 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -21.005 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: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -261.739119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.739119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.739119 (E_RNA) where: Base-Base interactions energy: -172.158 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.235 local terms energy: -89.345622 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -13.045 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -285.449851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.449851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.449851 (E_RNA) where: Base-Base interactions energy: -185.422 where: short stacking energy: -92.020 Base-Backbone interact. energy: -0.020 local terms energy: -100.007915 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -30.722 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: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -229.910092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.910092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.910092 (E_RNA) where: Base-Base interactions energy: -129.193 where: short stacking energy: -59.911 Base-Backbone interact. energy: -0.055 local terms energy: -100.662046 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -19.520 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: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -206.427600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.427600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.427600 (E_RNA) where: Base-Base interactions energy: -119.136 where: short stacking energy: -67.951 Base-Backbone interact. energy: -0.497 local terms energy: -86.794115 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -12.830 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: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -124.372598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.372598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.372598 (E_RNA) where: Base-Base interactions energy: -61.817 where: short stacking energy: -34.911 Base-Backbone interact. energy: -2.865 local terms energy: -59.690494 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -0.033 tors. eta vs tors. theta energy: -5.858 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -110.943435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.943435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.943435 (E_RNA) where: Base-Base interactions energy: -45.742 where: short stacking energy: -41.229 Base-Backbone interact. energy: 1.099 local terms energy: -66.300161 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -4.195 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: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -126.470372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.470372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.470372 (E_RNA) where: Base-Base interactions energy: -73.881 where: short stacking energy: -54.818 Base-Backbone interact. energy: -1.356 local terms energy: -51.233150 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -9.794 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -4.363 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: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -352.793895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.793895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.793895 (E_RNA) where: Base-Base interactions energy: -240.791 where: short stacking energy: -107.875 Base-Backbone interact. energy: -0.008 local terms energy: -111.994930 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -30.336 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: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -316.958608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.958608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.958608 (E_RNA) where: Base-Base interactions energy: -209.130 where: short stacking energy: -88.066 Base-Backbone interact. energy: -0.511 local terms energy: -107.317893 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -28.331 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -292.539197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.539197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.539197 (E_RNA) where: Base-Base interactions energy: -191.628 where: short stacking energy: -87.004 Base-Backbone interact. energy: -0.321 local terms energy: -100.590540 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -24.268 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: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -264.394992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.394992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.394992 (E_RNA) where: Base-Base interactions energy: -177.928 where: short stacking energy: -82.235 Base-Backbone interact. energy: 1.987 local terms energy: -88.454254 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -13.140 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -298.287205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.287205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.287205 (E_RNA) where: Base-Base interactions energy: -196.166 where: short stacking energy: -89.512 Base-Backbone interact. energy: -0.817 local terms energy: -101.304505 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -29.603 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -225.654488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.654488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.654488 (E_RNA) where: Base-Base interactions energy: -130.760 where: short stacking energy: -65.867 Base-Backbone interact. energy: -0.288 local terms energy: -94.605682 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -17.492 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: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -141.949019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.949019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.949019 (E_RNA) where: Base-Base interactions energy: -65.641 where: short stacking energy: -43.603 Base-Backbone interact. energy: -0.342 local terms energy: -75.965845 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -7.122 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: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -192.151073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.151073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.151073 (E_RNA) where: Base-Base interactions energy: -112.250 where: short stacking energy: -57.300 Base-Backbone interact. energy: -0.775 local terms energy: -79.125950 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -9.267 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -110.314102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.314102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.314102 (E_RNA) where: Base-Base interactions energy: -50.705 where: short stacking energy: -38.121 Base-Backbone interact. energy: -0.231 local terms energy: -59.377752 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: 1.767 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: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -121.223308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.223308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.223308 (E_RNA) where: Base-Base interactions energy: -59.196 where: short stacking energy: -46.223 Base-Backbone interact. energy: -0.410 local terms energy: -61.617057 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -7.323 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: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -353.692380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.692380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.692380 (E_RNA) where: Base-Base interactions energy: -232.895 where: short stacking energy: -99.286 Base-Backbone interact. energy: -0.277 local terms energy: -120.520856 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -31.589 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -315.486956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.486956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.486956 (E_RNA) where: Base-Base interactions energy: -215.552 where: short stacking energy: -96.677 Base-Backbone interact. energy: -0.072 local terms energy: -99.862506 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -22.767 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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -290.581566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.581566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.581566 (E_RNA) where: Base-Base interactions energy: -196.460 where: short stacking energy: -96.754 Base-Backbone interact. energy: -0.413 local terms energy: -93.708607 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -22.490 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -295.690339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.690339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.690339 (E_RNA) where: Base-Base interactions energy: -193.802 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.441 local terms energy: -101.447157 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -29.457 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -262.083574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.083574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.083574 (E_RNA) where: Base-Base interactions energy: -182.194 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.110 local terms energy: -79.779885 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -14.015 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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -234.155085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.155085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.155085 (E_RNA) where: Base-Base interactions energy: -151.568 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.149 local terms energy: -82.438230 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -16.892 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: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -129.746596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.746596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.746596 (E_RNA) where: Base-Base interactions energy: -56.749 where: short stacking energy: -50.001 Base-Backbone interact. energy: -0.132 local terms energy: -72.865422 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -5.047 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: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -120.765750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.765750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.765750 (E_RNA) where: Base-Base interactions energy: -45.611 where: short stacking energy: -45.611 Base-Backbone interact. energy: -0.170 local terms energy: -74.984895 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -3.973 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -129.918830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.918830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.918830 (E_RNA) where: Base-Base interactions energy: -49.779 where: short stacking energy: -39.432 Base-Backbone interact. energy: -0.139 local terms energy: -80.000467 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -7.476 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: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -103.502996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.502996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.502996 (E_RNA) where: Base-Base interactions energy: -43.616 where: short stacking energy: -38.885 Base-Backbone interact. energy: -0.052 local terms energy: -59.835530 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -6.170 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: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -339.100341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.100341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.100341 (E_RNA) where: Base-Base interactions energy: -224.859 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.513 local terms energy: -113.727526 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -33.342 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -316.237217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.237217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.237217 (E_RNA) where: Base-Base interactions energy: -219.257 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.291 local terms energy: -96.689116 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -23.091 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -313.491791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.491791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.491791 (E_RNA) where: Base-Base interactions energy: -202.938 where: short stacking energy: -102.050 Base-Backbone interact. energy: -0.004 local terms energy: -110.549322 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -31.004 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: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -296.445327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.445327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.445327 (E_RNA) where: Base-Base interactions energy: -197.780 where: short stacking energy: -95.766 Base-Backbone interact. energy: -0.308 local terms energy: -98.357841 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -26.246 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -261.338973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.338973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.338973 (E_RNA) where: Base-Base interactions energy: -166.143 where: short stacking energy: -75.375 Base-Backbone interact. energy: -0.022 local terms energy: -95.173947 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -19.951 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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -262.299681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.299681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.299681 (E_RNA) where: Base-Base interactions energy: -173.677 where: short stacking energy: -82.796 Base-Backbone interact. energy: -0.957 local terms energy: -87.665909 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -20.438 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: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -174.376836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.376836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.376836 (E_RNA) where: Base-Base interactions energy: -98.869 where: short stacking energy: -53.052 Base-Backbone interact. energy: -0.640 local terms energy: -74.867470 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -10.220 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -130.113327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.113327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.113327 (E_RNA) where: Base-Base interactions energy: -67.860 where: short stacking energy: -42.375 Base-Backbone interact. energy: -0.331 local terms energy: -61.922659 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -6.007 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: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -116.140682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.140682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.140682 (E_RNA) where: Base-Base interactions energy: -49.207 where: short stacking energy: -42.253 Base-Backbone interact. energy: -0.466 local terms energy: -66.467589 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -2.455 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -139.264573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.264573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.264573 (E_RNA) where: Base-Base interactions energy: -83.406 where: short stacking energy: -32.637 Base-Backbone interact. energy: 0.768 local terms energy: -56.626668 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -2.674 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: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -351.761334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.761334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.761334 (E_RNA) where: Base-Base interactions energy: -227.631 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.076 local terms energy: -124.054178 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -34.958 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: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -321.905634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.905634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.905634 (E_RNA) where: Base-Base interactions energy: -210.809 where: short stacking energy: -101.407 Base-Backbone interact. energy: 0.644 local terms energy: -111.740564 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -31.830 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -310.480493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.480493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.480493 (E_RNA) where: Base-Base interactions energy: -203.977 where: short stacking energy: -95.746 Base-Backbone interact. energy: -0.022 local terms energy: -106.480631 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -27.092 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: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -283.853017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.853017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.853017 (E_RNA) where: Base-Base interactions energy: -194.081 where: short stacking energy: -96.081 Base-Backbone interact. energy: -0.039 local terms energy: -89.732664 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -22.891 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: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -259.753005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.753005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.753005 (E_RNA) where: Base-Base interactions energy: -165.575 where: short stacking energy: -91.884 Base-Backbone interact. energy: -0.372 local terms energy: -93.805780 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -26.715 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -254.062206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.062206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.062206 (E_RNA) where: Base-Base interactions energy: -162.426 where: short stacking energy: -71.676 Base-Backbone interact. energy: -0.149 local terms energy: -91.487683 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -12.126 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: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -178.710908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.710908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.710908 (E_RNA) where: Base-Base interactions energy: -106.670 where: short stacking energy: -60.594 Base-Backbone interact. energy: -0.583 local terms energy: -71.458004 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -9.490 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: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -115.381941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.381941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.381941 (E_RNA) where: Base-Base interactions energy: -47.573 where: short stacking energy: -46.173 Base-Backbone interact. energy: -0.057 local terms energy: -67.752140 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -8.407 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: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -118.882579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.882579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.882579 (E_RNA) where: Base-Base interactions energy: -53.712 where: short stacking energy: -39.023 Base-Backbone interact. energy: 0.010 local terms energy: -65.179793 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -0.917 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -101.348384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.348384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.348384 (E_RNA) where: Base-Base interactions energy: -42.695 where: short stacking energy: -41.216 Base-Backbone interact. energy: -0.123 local terms energy: -58.529615 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -1.404 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: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -358.628556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.628556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.628556 (E_RNA) where: Base-Base interactions energy: -244.459 where: short stacking energy: -114.692 Base-Backbone interact. energy: -0.003 local terms energy: -114.167213 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -33.579 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: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -314.991510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.991510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.991510 (E_RNA) where: Base-Base interactions energy: -202.263 where: short stacking energy: -107.793 Base-Backbone interact. energy: -0.057 local terms energy: -112.670903 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -30.813 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -314.425735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.425735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.425735 (E_RNA) where: Base-Base interactions energy: -215.669 where: short stacking energy: -91.384 Base-Backbone interact. energy: -0.916 local terms energy: -97.841085 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -28.794 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -292.830178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.830178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.830178 (E_RNA) where: Base-Base interactions energy: -195.280 where: short stacking energy: -89.566 Base-Backbone interact. energy: -0.020 local terms energy: -97.530216 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -27.034 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: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -293.547702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.547702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.547702 (E_RNA) where: Base-Base interactions energy: -192.471 where: short stacking energy: -96.550 Base-Backbone interact. energy: -0.133 local terms energy: -100.942749 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -26.298 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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -272.196597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.196597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.196597 (E_RNA) where: Base-Base interactions energy: -187.715 where: short stacking energy: -79.178 Base-Backbone interact. energy: -1.061 local terms energy: -83.420029 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -12.720 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -181.876522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.876522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.876522 (E_RNA) where: Base-Base interactions energy: -98.543 where: short stacking energy: -57.814 Base-Backbone interact. energy: 0.300 local terms energy: -83.633541 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -16.735 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: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -132.216215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.216215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.216215 (E_RNA) where: Base-Base interactions energy: -62.191 where: short stacking energy: -38.407 Base-Backbone interact. energy: -0.391 local terms energy: -69.634455 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -3.739 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -113.410304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.410304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.410304 (E_RNA) where: Base-Base interactions energy: -47.023 where: short stacking energy: -38.793 Base-Backbone interact. energy: -0.454 local terms energy: -65.933488 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: 1.389 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -140.970166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.970166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.970166 (E_RNA) where: Base-Base interactions energy: -83.120 where: short stacking energy: -53.986 Base-Backbone interact. energy: 1.052 local terms energy: -58.902245 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -0.754 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: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -350.509755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.509755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.509755 (E_RNA) where: Base-Base interactions energy: -237.364 where: short stacking energy: -108.815 Base-Backbone interact. energy: -0.142 local terms energy: -113.003725 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -32.240 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -321.098068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.098068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.098068 (E_RNA) where: Base-Base interactions energy: -216.865 where: short stacking energy: -99.536 Base-Backbone interact. energy: -1.788 local terms energy: -102.445186 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -27.708 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -312.380943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.380943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.380943 (E_RNA) where: Base-Base interactions energy: -210.277 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.363 local terms energy: -101.741180 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -27.845 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -303.332182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.332182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.332182 (E_RNA) where: Base-Base interactions energy: -196.715 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.306 local terms energy: -106.312140 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -28.288 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: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -288.096730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.096730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.096730 (E_RNA) where: Base-Base interactions energy: -191.496 where: short stacking energy: -92.691 Base-Backbone interact. energy: -0.057 local terms energy: -96.543492 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -23.846 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: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -274.155260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.155260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.155260 (E_RNA) where: Base-Base interactions energy: -185.406 where: short stacking energy: -92.857 Base-Backbone interact. energy: -0.107 local terms energy: -88.642740 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -23.158 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: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -166.704612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.704612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.704612 (E_RNA) where: Base-Base interactions energy: -90.878 where: short stacking energy: -55.434 Base-Backbone interact. energy: -0.699 local terms energy: -75.127058 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -6.614 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: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -131.329501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.329501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.329501 (E_RNA) where: Base-Base interactions energy: -59.082 where: short stacking energy: -51.415 Base-Backbone interact. energy: 3.032 local terms energy: -75.279449 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -5.682 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: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -102.535687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.535687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.535687 (E_RNA) where: Base-Base interactions energy: -51.751 where: short stacking energy: -32.810 Base-Backbone interact. energy: 1.077 local terms energy: -51.861039 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: 1.861 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -116.705992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.705992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.705992 (E_RNA) where: Base-Base interactions energy: -54.748 where: short stacking energy: -46.365 Base-Backbone interact. energy: -0.171 local terms energy: -61.786937 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -5.852 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: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -348.573425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.573425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.573425 (E_RNA) where: Base-Base interactions energy: -234.074 where: short stacking energy: -104.504 Base-Backbone interact. energy: -0.002 local terms energy: -114.497757 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -34.055 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -315.111244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.111244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.111244 (E_RNA) where: Base-Base interactions energy: -211.815 where: short stacking energy: -91.336 Base-Backbone interact. energy: -0.072 local terms energy: -103.224802 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -25.228 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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -303.709413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.709413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.709413 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -99.019 Base-Backbone interact. energy: -0.568 local terms energy: -94.453265 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -22.115 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -303.422082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.422082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.422082 (E_RNA) where: Base-Base interactions energy: -196.628 where: short stacking energy: -91.079 Base-Backbone interact. energy: -0.419 local terms energy: -106.375954 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -26.593 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: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -260.924940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.924940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.924940 (E_RNA) where: Base-Base interactions energy: -176.209 where: short stacking energy: -75.052 Base-Backbone interact. energy: 0.972 local terms energy: -85.687935 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -13.458 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -268.286107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.286107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.286107 (E_RNA) where: Base-Base interactions energy: -185.469 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.297 local terms energy: -82.520770 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -15.792 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: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -184.884888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.884888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.884888 (E_RNA) where: Base-Base interactions energy: -99.759 where: short stacking energy: -61.326 Base-Backbone interact. energy: -0.743 local terms energy: -84.382502 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -14.558 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: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -110.965934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.965934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.965934 (E_RNA) where: Base-Base interactions energy: -39.822 where: short stacking energy: -27.542 Base-Backbone interact. energy: -0.298 local terms energy: -70.845711 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -0.707 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: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -105.532491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.532491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.532491 (E_RNA) where: Base-Base interactions energy: -31.623 where: short stacking energy: -31.473 Base-Backbone interact. energy: -1.444 local terms energy: -72.464957 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -3.966 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: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -105.486249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.486249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486249 (E_RNA) where: Base-Base interactions energy: -35.239 where: short stacking energy: -26.416 Base-Backbone interact. energy: 0.730 local terms energy: -70.977002 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: 1.267 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: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -352.154277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.154277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.154277 (E_RNA) where: Base-Base interactions energy: -231.478 where: short stacking energy: -108.814 Base-Backbone interact. energy: -1.115 local terms energy: -119.561324 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -32.623 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: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -321.807723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.807723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.807723 (E_RNA) where: Base-Base interactions energy: -208.849 where: short stacking energy: -96.263 Base-Backbone interact. energy: -1.288 local terms energy: -111.671046 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -28.903 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -316.046895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.046895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.046895 (E_RNA) where: Base-Base interactions energy: -215.001 where: short stacking energy: -96.282 Base-Backbone interact. energy: -1.863 local terms energy: -99.183304 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -26.347 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -306.890528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.890528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.890528 (E_RNA) where: Base-Base interactions energy: -206.009 where: short stacking energy: -100.645 Base-Backbone interact. energy: 1.970 local terms energy: -102.851541 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -27.125 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: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -268.739419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.739419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.739419 (E_RNA) where: Base-Base interactions energy: -189.483 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.317 local terms energy: -78.939292 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -17.729 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: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -281.231169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.231169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.231169 (E_RNA) where: Base-Base interactions energy: -186.232 where: short stacking energy: -82.811 Base-Backbone interact. energy: -0.940 local terms energy: -94.058953 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -20.454 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -180.165149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.165149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.165149 (E_RNA) where: Base-Base interactions energy: -88.405 where: short stacking energy: -48.153 Base-Backbone interact. energy: -0.417 local terms energy: -91.342836 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -14.794 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -134.077644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.077644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.077644 (E_RNA) where: Base-Base interactions energy: -62.824 where: short stacking energy: -36.688 Base-Backbone interact. energy: -0.319 local terms energy: -70.935121 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -5.426 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: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -144.287375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.287375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.287375 (E_RNA) where: Base-Base interactions energy: -83.915 where: short stacking energy: -41.405 Base-Backbone interact. energy: 1.259 local terms energy: -61.631002 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -6.547 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: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -149.367595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.367595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.367595 (E_RNA) where: Base-Base interactions energy: -61.781 where: short stacking energy: -44.073 Base-Backbone interact. energy: -0.272 local terms energy: -87.315180 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -7.440 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: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -357.673211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.673211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.673211 (E_RNA) where: Base-Base interactions energy: -242.600 where: short stacking energy: -102.105 Base-Backbone interact. energy: -0.385 local terms energy: -114.688285 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -32.046 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -325.073512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.073512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.073512 (E_RNA) where: Base-Base interactions energy: -219.442 where: short stacking energy: -105.235 Base-Backbone interact. energy: -0.271 local terms energy: -105.360025 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -26.278 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: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -313.942368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.942368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.942368 (E_RNA) where: Base-Base interactions energy: -212.816 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.075 local terms energy: -101.051764 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -28.061 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -307.290752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.290752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.290752 (E_RNA) where: Base-Base interactions energy: -202.388 where: short stacking energy: -102.216 Base-Backbone interact. energy: -0.290 local terms energy: -104.613395 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -29.775 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: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -279.201724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.201724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.201724 (E_RNA) where: Base-Base interactions energy: -188.158 where: short stacking energy: -87.591 Base-Backbone interact. energy: -0.046 local terms energy: -90.997951 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -21.724 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: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -278.327031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.327031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.327031 (E_RNA) where: Base-Base interactions energy: -180.796 where: short stacking energy: -88.322 Base-Backbone interact. energy: -0.057 local terms energy: -97.474140 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -24.623 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -177.856893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.856893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.856893 (E_RNA) where: Base-Base interactions energy: -97.070 where: short stacking energy: -48.592 Base-Backbone interact. energy: 0.130 local terms energy: -80.916355 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -11.180 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: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -139.901542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.901542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.901542 (E_RNA) where: Base-Base interactions energy: -72.380 where: short stacking energy: -27.832 Base-Backbone interact. energy: -0.278 local terms energy: -67.243549 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -1.634 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -116.840281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.840281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.840281 (E_RNA) where: Base-Base interactions energy: -42.594 where: short stacking energy: -40.128 Base-Backbone interact. energy: -0.198 local terms energy: -74.048276 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -6.651 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: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -122.401253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.401253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.401253 (E_RNA) where: Base-Base interactions energy: -50.272 where: short stacking energy: -31.564 Base-Backbone interact. energy: -2.446 local terms energy: -69.683116 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -3.565 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: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -350.960297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.960297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.960297 (E_RNA) where: Base-Base interactions energy: -235.912 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.230 local terms energy: -114.818184 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -33.001 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -312.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.734014 (E_RNA) where: Base-Base interactions energy: -208.736 where: short stacking energy: -89.880 Base-Backbone interact. energy: 1.051 local terms energy: -105.048528 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -28.081 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -319.193959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.193959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.193959 (E_RNA) where: Base-Base interactions energy: -207.516 where: short stacking energy: -95.296 Base-Backbone interact. energy: -0.432 local terms energy: -111.246369 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -29.243 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: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -294.817441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.817441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.817441 (E_RNA) where: Base-Base interactions energy: -197.068 where: short stacking energy: -90.943 Base-Backbone interact. energy: -0.855 local terms energy: -96.894908 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -23.580 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -291.593944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.593944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.593944 (E_RNA) where: Base-Base interactions energy: -189.068 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.003 local terms energy: -102.523644 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -26.367 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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -259.543320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.543320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.543320 (E_RNA) where: Base-Base interactions energy: -166.202 where: short stacking energy: -79.197 Base-Backbone interact. energy: -0.060 local terms energy: -93.280976 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -22.346 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -159.180606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.180606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.180606 (E_RNA) where: Base-Base interactions energy: -83.485 where: short stacking energy: -45.762 Base-Backbone interact. energy: -0.054 local terms energy: -75.641095 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -11.272 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -119.415084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.415084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.415084 (E_RNA) where: Base-Base interactions energy: -54.425 where: short stacking energy: -47.994 Base-Backbone interact. energy: 0.327 local terms energy: -65.317300 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: 2.060 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: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -130.267787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.267787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.267787 (E_RNA) where: Base-Base interactions energy: -67.191 where: short stacking energy: -57.634 Base-Backbone interact. energy: 1.620 local terms energy: -64.696487 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -4.879 tors. eta vs tors. theta energy: -10.008 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: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -107.896896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.896896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.896896 (E_RNA) where: Base-Base interactions energy: -43.723 where: short stacking energy: -34.639 Base-Backbone interact. energy: -0.013 local terms energy: -64.160560 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -1.983 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: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -350.417812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.417812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.417812 (E_RNA) where: Base-Base interactions energy: -237.779 where: short stacking energy: -107.157 Base-Backbone interact. energy: -1.123 local terms energy: -111.515615 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -28.605 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -319.203963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.203963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.203963 (E_RNA) where: Base-Base interactions energy: -214.991 where: short stacking energy: -101.409 Base-Backbone interact. energy: -0.628 local terms energy: -103.585094 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -27.740 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -281.018351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.018351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.018351 (E_RNA) where: Base-Base interactions energy: -178.220 where: short stacking energy: -86.792 Base-Backbone interact. energy: -0.706 local terms energy: -102.092138 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -20.874 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: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -287.590557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.590557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.590557 (E_RNA) where: Base-Base interactions energy: -185.572 where: short stacking energy: -92.554 Base-Backbone interact. energy: -1.320 local terms energy: -100.698915 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -26.493 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: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -301.554465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.554465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.554465 (E_RNA) where: Base-Base interactions energy: -202.069 where: short stacking energy: -96.720 Base-Backbone interact. energy: 0.453 local terms energy: -99.938744 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -27.149 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -295.087868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.087868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.087868 (E_RNA) where: Base-Base interactions energy: -195.317 where: short stacking energy: -92.966 Base-Backbone interact. energy: -0.094 local terms energy: -99.677002 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -24.861 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: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -132.289770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.289770 (E_RNA) where: Base-Base interactions energy: -49.092 where: short stacking energy: -30.156 Base-Backbone interact. energy: -0.890 local terms energy: -82.307354 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -3.140 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -138.280279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.280279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.280279 (E_RNA) where: Base-Base interactions energy: -69.279 where: short stacking energy: -48.841 Base-Backbone interact. energy: 0.623 local terms energy: -69.623748 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -6.632 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -120.225999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.225999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.225999 (E_RNA) where: Base-Base interactions energy: -53.190 where: short stacking energy: -41.093 Base-Backbone interact. energy: -1.325 local terms energy: -65.710655 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -1.807 tors. eta vs tors. theta energy: -10.538 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: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -106.694086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.694086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.694086 (E_RNA) where: Base-Base interactions energy: -52.654 where: short stacking energy: -31.818 Base-Backbone interact. energy: -0.207 local terms energy: -53.833226 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: 4.685 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: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -344.112840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.112840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.112840 (E_RNA) where: Base-Base interactions energy: -229.364 where: short stacking energy: -102.447 Base-Backbone interact. energy: -0.046 local terms energy: -114.702558 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -35.154 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -304.968790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.968790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.968790 (E_RNA) where: Base-Base interactions energy: -202.905 where: short stacking energy: -96.568 Base-Backbone interact. energy: -1.263 local terms energy: -100.800856 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -26.085 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: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -317.557570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.557570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.557570 (E_RNA) where: Base-Base interactions energy: -210.702 where: short stacking energy: -84.789 Base-Backbone interact. energy: -2.106 local terms energy: -104.749632 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -29.406 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: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -304.903631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.903631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.903631 (E_RNA) where: Base-Base interactions energy: -209.378 where: short stacking energy: -97.637 Base-Backbone interact. energy: 0.190 local terms energy: -95.715448 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -28.084 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: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -297.555134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.555134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.555134 (E_RNA) where: Base-Base interactions energy: -198.974 where: short stacking energy: -94.906 Base-Backbone interact. energy: -0.022 local terms energy: -98.559207 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -27.658 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: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -273.514657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.514657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.514657 (E_RNA) where: Base-Base interactions energy: -186.150 where: short stacking energy: -79.626 Base-Backbone interact. energy: 0.894 local terms energy: -88.258472 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -20.963 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: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -113.496786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.496786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.496786 (E_RNA) where: Base-Base interactions energy: -42.507 where: short stacking energy: -42.474 Base-Backbone interact. energy: -0.313 local terms energy: -70.676379 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -6.707 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: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -159.602380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.602380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.602380 (E_RNA) where: Base-Base interactions energy: -92.913 where: short stacking energy: -44.946 Base-Backbone interact. energy: -0.390 local terms energy: -66.298869 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -1.905 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: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -107.126741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.126741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.126741 (E_RNA) where: Base-Base interactions energy: -46.824 where: short stacking energy: -46.230 Base-Backbone interact. energy: -0.053 local terms energy: -60.249583 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -8.246 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: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -118.724685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.724685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.724685 (E_RNA) where: Base-Base interactions energy: -50.321 where: short stacking energy: -44.390 Base-Backbone interact. energy: -0.143 local terms energy: -68.261104 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -8.996 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: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -340.466708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.466708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.466708 (E_RNA) where: Base-Base interactions energy: -227.594 where: short stacking energy: -104.632 Base-Backbone interact. energy: -0.098 local terms energy: -112.775682 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -26.658 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -298.340732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.340732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.340732 (E_RNA) where: Base-Base interactions energy: -190.809 where: short stacking energy: -94.693 Base-Backbone interact. energy: 0.526 local terms energy: -108.058460 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -27.546 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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -300.119750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.119750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.119750 (E_RNA) where: Base-Base interactions energy: -197.899 where: short stacking energy: -90.155 Base-Backbone interact. energy: 0.277 local terms energy: -102.497399 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -20.939 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -301.469848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.469848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.469848 (E_RNA) where: Base-Base interactions energy: -203.650 where: short stacking energy: -100.127 Base-Backbone interact. energy: -0.010 local terms energy: -97.809011 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -27.047 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -299.526653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.526653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.526653 (E_RNA) where: Base-Base interactions energy: -186.012 where: short stacking energy: -85.504 Base-Backbone interact. energy: -0.864 local terms energy: -112.650638 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -29.104 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -268.767694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.767694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.767694 (E_RNA) where: Base-Base interactions energy: -183.926 where: short stacking energy: -87.255 Base-Backbone interact. energy: -0.234 local terms energy: -84.607589 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -21.673 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -163.051457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.051457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.051457 (E_RNA) where: Base-Base interactions energy: -90.069 where: short stacking energy: -58.447 Base-Backbone interact. energy: -0.134 local terms energy: -72.848867 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -10.912 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: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -137.918575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.918575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.918575 (E_RNA) where: Base-Base interactions energy: -75.347 where: short stacking energy: -34.604 Base-Backbone interact. energy: -0.406 local terms energy: -62.165396 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -2.030 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: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -111.722001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.722001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.722001 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -32.622 Base-Backbone interact. energy: -0.119 local terms energy: -72.823257 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -2.393 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: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -106.616814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.616814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.616814 (E_RNA) where: Base-Base interactions energy: -45.833 where: short stacking energy: -43.306 Base-Backbone interact. energy: 0.762 local terms energy: -61.545258 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -3.990 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: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -350.750923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.750923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.750923 (E_RNA) where: Base-Base interactions energy: -242.092 where: short stacking energy: -104.519 Base-Backbone interact. energy: -0.008 local terms energy: -108.650792 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -24.039 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -309.355773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.355773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.355773 (E_RNA) where: Base-Base interactions energy: -201.604 where: short stacking energy: -82.576 Base-Backbone interact. energy: -0.128 local terms energy: -107.624043 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -21.267 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -277.322846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.322846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.322846 (E_RNA) where: Base-Base interactions energy: -171.596 where: short stacking energy: -79.937 Base-Backbone interact. energy: -0.150 local terms energy: -105.576273 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -22.721 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: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -318.631626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.631626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.631626 (E_RNA) where: Base-Base interactions energy: -217.596 where: short stacking energy: -83.555 Base-Backbone interact. energy: 0.675 local terms energy: -101.710616 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -25.671 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: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -294.311683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.311683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.311683 (E_RNA) where: Base-Base interactions energy: -207.979 where: short stacking energy: -95.215 Base-Backbone interact. energy: -1.233 local terms energy: -85.099955 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -22.674 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -261.539394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.539394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.539394 (E_RNA) where: Base-Base interactions energy: -180.181 where: short stacking energy: -79.962 Base-Backbone interact. energy: 0.160 local terms energy: -81.518239 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -16.677 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: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -122.881916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.881916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.881916 (E_RNA) where: Base-Base interactions energy: -62.787 where: short stacking energy: -41.098 Base-Backbone interact. energy: -0.976 local terms energy: -59.119236 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -1.790 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -130.422316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.422316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.422316 (E_RNA) where: Base-Base interactions energy: -58.456 where: short stacking energy: -52.942 Base-Backbone interact. energy: -0.164 local terms energy: -71.802937 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -9.396 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -108.828129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.828129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.828129 (E_RNA) where: Base-Base interactions energy: -39.557 where: short stacking energy: -39.557 Base-Backbone interact. energy: 3.600 local terms energy: -72.870925 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -1.055 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: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -124.248544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.248544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.248544 (E_RNA) where: Base-Base interactions energy: -44.981 where: short stacking energy: -44.981 Base-Backbone interact. energy: -0.212 local terms energy: -79.055251 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -11.023 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: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -346.611884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.611884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.611884 (E_RNA) where: Base-Base interactions energy: -233.918 where: short stacking energy: -105.292 Base-Backbone interact. energy: -0.637 local terms energy: -112.056336 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -32.672 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: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -306.929826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.929826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.929826 (E_RNA) where: Base-Base interactions energy: -211.443 where: short stacking energy: -83.671 Base-Backbone interact. energy: -1.231 local terms energy: -94.255086 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -18.815 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: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -301.338967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.338967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.338967 (E_RNA) where: Base-Base interactions energy: -203.170 where: short stacking energy: -75.906 Base-Backbone interact. energy: -0.076 local terms energy: -98.093324 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -18.861 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: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -263.277947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.277947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.277947 (E_RNA) where: Base-Base interactions energy: -173.321 where: short stacking energy: -79.393 Base-Backbone interact. energy: -0.293 local terms energy: -89.664066 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -15.378 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: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -303.407533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.407533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.407533 (E_RNA) where: Base-Base interactions energy: -203.620 where: short stacking energy: -94.998 Base-Backbone interact. energy: -1.622 local terms energy: -98.164643 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -10.970 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -29.631 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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -261.715494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.715494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.715494 (E_RNA) where: Base-Base interactions energy: -175.029 where: short stacking energy: -90.351 Base-Backbone interact. energy: -0.158 local terms energy: -86.528945 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -25.981 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: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -129.580617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.580617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.580617 (E_RNA) where: Base-Base interactions energy: -55.942 where: short stacking energy: -44.168 Base-Backbone interact. energy: -0.948 local terms energy: -72.690123 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -3.244 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -124.142678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.142678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.142678 (E_RNA) where: Base-Base interactions energy: -54.932 where: short stacking energy: -43.862 Base-Backbone interact. energy: 0.464 local terms energy: -69.674967 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -0.452 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -107.765519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.765519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.765519 (E_RNA) where: Base-Base interactions energy: -39.950 where: short stacking energy: -39.865 Base-Backbone interact. energy: -0.237 local terms energy: -67.578196 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -4.634 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -116.825888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.825888 (E_RNA) where: Base-Base interactions energy: -51.575 where: short stacking energy: -23.408 Base-Backbone interact. energy: -0.529 local terms energy: -64.722284 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: 3.022 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -349.020228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.020228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.020228 (E_RNA) where: Base-Base interactions energy: -231.054 where: short stacking energy: -104.491 Base-Backbone interact. energy: -0.337 local terms energy: -117.629576 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -32.636 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: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -321.176450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.176450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.176450 (E_RNA) where: Base-Base interactions energy: -220.578 where: short stacking energy: -104.866 Base-Backbone interact. energy: -0.112 local terms energy: -100.486625 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -24.797 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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -306.749870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.749870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.749870 (E_RNA) where: Base-Base interactions energy: -205.766 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.679 local terms energy: -100.305130 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -21.607 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -302.295534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.295534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.295534 (E_RNA) where: Base-Base interactions energy: -199.984 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.027 local terms energy: -102.284116 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -25.357 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: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -257.903342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.903342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.903342 (E_RNA) where: Base-Base interactions energy: -163.443 where: short stacking energy: -83.635 Base-Backbone interact. energy: -0.337 local terms energy: -94.123867 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -17.282 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -267.891054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.891054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.891054 (E_RNA) where: Base-Base interactions energy: -176.941 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.276 local terms energy: -90.673744 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -21.611 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -124.618612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.618612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.618612 (E_RNA) where: Base-Base interactions energy: -45.463 where: short stacking energy: -34.970 Base-Backbone interact. energy: -0.084 local terms energy: -79.071976 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -9.478 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -121.080013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.080013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.080013 (E_RNA) where: Base-Base interactions energy: -51.701 where: short stacking energy: -42.691 Base-Backbone interact. energy: -0.896 local terms energy: -68.482342 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -6.416 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: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -112.862132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.862132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.862132 (E_RNA) where: Base-Base interactions energy: -41.477 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.525 local terms energy: -70.859862 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: 3.123 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: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -99.556715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.556715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.556715 (E_RNA) where: Base-Base interactions energy: -38.794 where: short stacking energy: -31.794 Base-Backbone interact. energy: -0.213 local terms energy: -60.549303 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: 0.196 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: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -352.028522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.028522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.028522 (E_RNA) where: Base-Base interactions energy: -238.628 where: short stacking energy: -106.360 Base-Backbone interact. energy: -0.225 local terms energy: -113.175968 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -34.574 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: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -315.787599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.787599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.787599 (E_RNA) where: Base-Base interactions energy: -207.373 where: short stacking energy: -97.349 Base-Backbone interact. energy: 1.003 local terms energy: -109.417706 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -28.903 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: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -292.004417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.004417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.004417 (E_RNA) where: Base-Base interactions energy: -191.554 where: short stacking energy: -87.279 Base-Backbone interact. energy: -0.331 local terms energy: -100.119332 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -24.386 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: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -312.071626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.071626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.071626 (E_RNA) where: Base-Base interactions energy: -216.608 where: short stacking energy: -102.756 Base-Backbone interact. energy: -0.304 local terms energy: -95.159489 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -19.983 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -291.629827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.629827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.629827 (E_RNA) where: Base-Base interactions energy: -188.268 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.034 local terms energy: -103.327423 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -30.715 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: 32 Temperature: 1.150000 Total energy: -248.993078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.993078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.993078 (E_RNA) where: Base-Base interactions energy: -159.917 where: short stacking energy: -71.732 Base-Backbone interact. energy: -0.817 local terms energy: -88.259236 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -17.974 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: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -113.516831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.516831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.516831 (E_RNA) where: Base-Base interactions energy: -43.413 where: short stacking energy: -38.608 Base-Backbone interact. energy: -0.219 local terms energy: -69.884735 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: 1.674 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -132.341172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.341172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.341172 (E_RNA) where: Base-Base interactions energy: -70.281 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.223 local terms energy: -61.836794 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -8.786 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: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -113.512518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.512518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.512518 (E_RNA) where: Base-Base interactions energy: -40.258 where: short stacking energy: -39.304 Base-Backbone interact. energy: -0.259 local terms energy: -72.995669 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -6.663 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: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -139.366091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.366091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.366091 (E_RNA) where: Base-Base interactions energy: -70.383 where: short stacking energy: -43.214 Base-Backbone interact. energy: 0.405 local terms energy: -69.388669 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -8.986 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: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -350.849917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.849917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.849917 (E_RNA) where: Base-Base interactions energy: -233.491 where: short stacking energy: -106.632 Base-Backbone interact. energy: -0.379 local terms energy: -116.980201 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -33.532 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: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -316.309672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.309672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.309672 (E_RNA) where: Base-Base interactions energy: -210.846 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.073 local terms energy: -105.391115 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -29.384 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: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -301.526896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.526896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.526896 (E_RNA) where: Base-Base interactions energy: -205.124 where: short stacking energy: -98.933 Base-Backbone interact. energy: -0.778 local terms energy: -95.624967 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -27.947 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -302.725514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.725514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.725514 (E_RNA) where: Base-Base interactions energy: -191.765 where: short stacking energy: -89.199 Base-Backbone interact. energy: -0.716 local terms energy: -110.245005 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -29.292 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: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -293.053738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.053738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.053738 (E_RNA) where: Base-Base interactions energy: -186.717 where: short stacking energy: -87.762 Base-Backbone interact. energy: 0.351 local terms energy: -106.687593 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -28.136 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: 33 Temperature: 1.150000 Total energy: -283.894422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.894422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.894422 (E_RNA) where: Base-Base interactions energy: -192.309 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.229 local terms energy: -91.356413 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -22.640 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -134.383227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.383227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.383227 (E_RNA) where: Base-Base interactions energy: -66.052 where: short stacking energy: -49.147 Base-Backbone interact. energy: -0.530 local terms energy: -67.801627 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -1.655 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: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -123.325751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.325751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.325751 (E_RNA) where: Base-Base interactions energy: -42.820 where: short stacking energy: -42.633 Base-Backbone interact. energy: -0.161 local terms energy: -80.345008 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -10.144 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -112.706493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.706493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.706493 (E_RNA) where: Base-Base interactions energy: -45.463 where: short stacking energy: -45.463 Base-Backbone interact. energy: -0.205 local terms energy: -67.038617 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -7.745 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: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -105.072669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.072669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.072669 (E_RNA) where: Base-Base interactions energy: -40.997 where: short stacking energy: -40.997 Base-Backbone interact. energy: -0.305 local terms energy: -63.770889 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -3.081 tors. eta vs tors. theta energy: -2.447 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: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -344.670547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.670547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.670547 (E_RNA) where: Base-Base interactions energy: -238.385 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.004 local terms energy: -106.282148 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -31.709 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: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -325.983061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.983061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.983061 (E_RNA) where: Base-Base interactions energy: -219.994 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.814 local terms energy: -105.174535 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -29.210 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: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -303.709141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.709141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.709141 (E_RNA) where: Base-Base interactions energy: -202.519 where: short stacking energy: -91.894 Base-Backbone interact. energy: 0.394 local terms energy: -101.584915 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -24.669 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: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -307.428531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.428531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.428531 (E_RNA) where: Base-Base interactions energy: -211.422 where: short stacking energy: -91.867 Base-Backbone interact. energy: -0.205 local terms energy: -95.801565 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -27.891 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -289.773020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.773020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.773020 (E_RNA) where: Base-Base interactions energy: -192.774 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.029 local terms energy: -96.969639 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -22.646 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: 34 Temperature: 1.150000 Total energy: -241.818729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.818729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.818729 (E_RNA) where: Base-Base interactions energy: -151.224 where: short stacking energy: -74.267 Base-Backbone interact. energy: -0.243 local terms energy: -90.351147 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -16.660 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -153.905062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.905062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.905062 (E_RNA) where: Base-Base interactions energy: -63.946 where: short stacking energy: -57.376 Base-Backbone interact. energy: -2.651 local terms energy: -87.308594 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -13.183 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -117.075953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.075953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.075953 (E_RNA) where: Base-Base interactions energy: -46.518 where: short stacking energy: -44.137 Base-Backbone interact. energy: -0.155 local terms energy: -70.402657 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -10.135 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: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -114.519645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.519645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.519645 (E_RNA) where: Base-Base interactions energy: -43.703 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.194 local terms energy: -70.622484 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -2.847 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: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -110.430415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.430415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.430415 (E_RNA) where: Base-Base interactions energy: -41.302 where: short stacking energy: -41.302 Base-Backbone interact. energy: -0.158 local terms energy: -68.970145 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: 1.427 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: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -346.397114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.397114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.397114 (E_RNA) where: Base-Base interactions energy: -233.140 where: short stacking energy: -107.894 Base-Backbone interact. energy: -0.190 local terms energy: -113.067336 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -32.828 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: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -317.354842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.354842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.354842 (E_RNA) where: Base-Base interactions energy: -210.378 where: short stacking energy: -99.845 Base-Backbone interact. energy: -1.049 local terms energy: -105.928082 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -26.768 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -305.568958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.568958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.568958 (E_RNA) where: Base-Base interactions energy: -207.185 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.008 local terms energy: -98.375986 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -20.990 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -291.230685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.230685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.230685 (E_RNA) where: Base-Base interactions energy: -196.866 where: short stacking energy: -88.614 Base-Backbone interact. energy: 1.952 local terms energy: -96.316837 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -22.847 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -304.336145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.336145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.336145 (E_RNA) where: Base-Base interactions energy: -215.816 where: short stacking energy: -94.309 Base-Backbone interact. energy: -0.090 local terms energy: -88.429428 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -27.019 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: 35 Temperature: 1.150000 Total energy: -258.973627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.973627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.973627 (E_RNA) where: Base-Base interactions energy: -163.652 where: short stacking energy: -71.647 Base-Backbone interact. energy: -0.415 local terms energy: -94.906486 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -19.043 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: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -143.414321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.414321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.414321 (E_RNA) where: Base-Base interactions energy: -75.923 where: short stacking energy: -35.944 Base-Backbone interact. energy: -0.465 local terms energy: -67.026482 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: 0.376 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: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -119.055031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.055031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.055031 (E_RNA) where: Base-Base interactions energy: -43.359 where: short stacking energy: -42.380 Base-Backbone interact. energy: -0.058 local terms energy: -75.638940 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -10.399 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -110.247644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.247644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.247644 (E_RNA) where: Base-Base interactions energy: -51.202 where: short stacking energy: -28.194 Base-Backbone interact. energy: -0.720 local terms energy: -58.326471 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: 6.217 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -101.286294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.286294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.286294 (E_RNA) where: Base-Base interactions energy: -34.390 where: short stacking energy: -31.866 Base-Backbone interact. energy: 0.345 local terms energy: -67.240983 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -0.622 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -319.617785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.617785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.617785 (E_RNA) where: Base-Base interactions energy: -213.909 where: short stacking energy: -102.732 Base-Backbone interact. energy: 0.621 local terms energy: -106.328936 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -31.642 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: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -347.608650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.608650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.608650 (E_RNA) where: Base-Base interactions energy: -231.573 where: short stacking energy: -111.036 Base-Backbone interact. energy: -0.413 local terms energy: -115.622267 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -34.332 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -315.119196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.119196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.119196 (E_RNA) where: Base-Base interactions energy: -213.943 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.056 local terms energy: -101.119880 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -23.812 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -298.620999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.620999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.620999 (E_RNA) where: Base-Base interactions energy: -196.857 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.059 local terms energy: -101.704655 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -27.908 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -286.932896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.932896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.932896 (E_RNA) where: Base-Base interactions energy: -193.901 where: short stacking energy: -85.721 Base-Backbone interact. energy: -1.247 local terms energy: -91.784863 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -26.878 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: 36 Temperature: 1.150000 Total energy: -248.050226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.050226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.050226 (E_RNA) where: Base-Base interactions energy: -159.998 where: short stacking energy: -79.880 Base-Backbone interact. energy: 1.335 local terms energy: -89.387237 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -18.772 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -129.806123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.806123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.806123 (E_RNA) where: Base-Base interactions energy: -55.925 where: short stacking energy: -55.925 Base-Backbone interact. energy: -0.065 local terms energy: -73.816347 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -12.323 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: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -136.065138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.065138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.065138 (E_RNA) where: Base-Base interactions energy: -64.173 where: short stacking energy: -37.761 Base-Backbone interact. energy: -0.441 local terms energy: -71.451132 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -8.111 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: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -110.931908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.931908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.931908 (E_RNA) where: Base-Base interactions energy: -34.123 where: short stacking energy: -29.348 Base-Backbone interact. energy: 0.235 local terms energy: -77.044454 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: 0.224 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -121.192844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.192844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.192844 (E_RNA) where: Base-Base interactions energy: -57.513 where: short stacking energy: -41.185 Base-Backbone interact. energy: -0.243 local terms energy: -63.436971 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -9.039 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -3.295 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -326.569423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.569423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.569423 (E_RNA) where: Base-Base interactions energy: -217.725 where: short stacking energy: -100.850 Base-Backbone interact. energy: -0.006 local terms energy: -108.839166 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -30.080 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -351.273716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.273716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.273716 (E_RNA) where: Base-Base interactions energy: -235.937 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.518 local terms energy: -114.819381 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -34.170 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -330.567217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.567217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.567217 (E_RNA) where: Base-Base interactions energy: -229.950 where: short stacking energy: -96.784 Base-Backbone interact. energy: -0.256 local terms energy: -100.361361 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -27.723 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: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -302.776199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.776199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.776199 (E_RNA) where: Base-Base interactions energy: -195.958 where: short stacking energy: -87.216 Base-Backbone interact. energy: -1.657 local terms energy: -105.161178 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -25.061 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: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -279.992955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.992955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.992955 (E_RNA) where: Base-Base interactions energy: -183.702 where: short stacking energy: -81.812 Base-Backbone interact. energy: 0.107 local terms energy: -96.398307 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -26.661 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: 37 Temperature: 1.150000 Total energy: -266.843557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.843557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.843557 (E_RNA) where: Base-Base interactions energy: -182.709 where: short stacking energy: -91.691 Base-Backbone interact. energy: 0.771 local terms energy: -84.906109 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -20.318 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: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -144.565059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.565059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.565059 (E_RNA) where: Base-Base interactions energy: -61.825 where: short stacking energy: -54.959 Base-Backbone interact. energy: -0.208 local terms energy: -82.532144 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -12.236 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: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -117.950783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.950783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.950783 (E_RNA) where: Base-Base interactions energy: -46.203 where: short stacking energy: -46.203 Base-Backbone interact. energy: -0.063 local terms energy: -71.684539 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -9.948 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -14.134 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -109.105914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.105914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.105914 (E_RNA) where: Base-Base interactions energy: -46.874 where: short stacking energy: -43.896 Base-Backbone interact. energy: -0.167 local terms energy: -62.065582 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -8.499 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -3.573 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: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -107.730041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.730041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.730041 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.207 local terms energy: -63.975408 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -8.796 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -345.853717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.853717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.853717 (E_RNA) where: Base-Base interactions energy: -233.186 where: short stacking energy: -106.911 Base-Backbone interact. energy: -0.003 local terms energy: -112.664696 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -31.964 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: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -313.036665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.036665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.036665 (E_RNA) where: Base-Base interactions energy: -207.818 where: short stacking energy: -109.116 Base-Backbone interact. energy: -0.456 local terms energy: -104.762795 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -30.776 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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -312.165510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.165510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.165510 (E_RNA) where: Base-Base interactions energy: -212.618 where: short stacking energy: -100.287 Base-Backbone interact. energy: 0.446 local terms energy: -99.994175 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -27.466 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: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -307.971123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.971123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.971123 (E_RNA) where: Base-Base interactions energy: -202.234 where: short stacking energy: -104.468 Base-Backbone interact. energy: -0.013 local terms energy: -105.724257 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -30.067 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: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -281.237885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.237885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.237885 (E_RNA) where: Base-Base interactions energy: -179.409 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.898 local terms energy: -100.930299 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -26.432 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: 38 Temperature: 1.150000 Total energy: -222.630782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.630782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.630782 (E_RNA) where: Base-Base interactions energy: -138.164 where: short stacking energy: -64.862 Base-Backbone interact. energy: -0.730 local terms energy: -83.736447 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -7.090 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -128.385455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.385455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.385455 (E_RNA) where: Base-Base interactions energy: -60.596 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.133 local terms energy: -67.656471 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -10.445 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: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -144.360183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.360183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.360183 (E_RNA) where: Base-Base interactions energy: -81.807 where: short stacking energy: -46.438 Base-Backbone interact. energy: -0.196 local terms energy: -62.357146 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -4.316 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: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -122.334862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.334862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.334862 (E_RNA) where: Base-Base interactions energy: -54.120 where: short stacking energy: -40.886 Base-Backbone interact. energy: 0.343 local terms energy: -68.557767 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -6.936 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: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -108.176852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.176852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.176852 (E_RNA) where: Base-Base interactions energy: -37.854 where: short stacking energy: -36.826 Base-Backbone interact. energy: -0.287 local terms energy: -70.036130 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -1.105 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: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -349.833202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.833202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.833202 (E_RNA) where: Base-Base interactions energy: -231.467 where: short stacking energy: -104.229 Base-Backbone interact. energy: -0.002 local terms energy: -118.364365 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -32.498 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: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -305.117051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.117051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.117051 (E_RNA) where: Base-Base interactions energy: -214.135 where: short stacking energy: -100.403 Base-Backbone interact. energy: -0.174 local terms energy: -90.808197 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -24.207 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -308.906807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.906807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.906807 (E_RNA) where: Base-Base interactions energy: -200.351 where: short stacking energy: -97.087 Base-Backbone interact. energy: -0.019 local terms energy: -108.537554 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -29.123 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: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -299.775128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.775128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.775128 (E_RNA) where: Base-Base interactions energy: -205.260 where: short stacking energy: -89.141 Base-Backbone interact. energy: -0.502 local terms energy: -94.012966 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -23.549 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -301.086658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.086658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.086658 (E_RNA) where: Base-Base interactions energy: -198.891 where: short stacking energy: -90.892 Base-Backbone interact. energy: -1.173 local terms energy: -101.022489 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -27.083 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: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -135.842435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.842435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.842435 (E_RNA) where: Base-Base interactions energy: -56.376 where: short stacking energy: -56.376 Base-Backbone interact. energy: -0.100 local terms energy: -79.366723 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -10.812 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: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -217.856893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.856893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.856893 (E_RNA) where: Base-Base interactions energy: -147.339 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.430 local terms energy: -70.087470 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -9.356 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -113.876301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.876301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.876301 (E_RNA) where: Base-Base interactions energy: -38.505 where: short stacking energy: -35.867 Base-Backbone interact. energy: 0.182 local terms energy: -75.552498 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -5.255 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -138.656499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.656499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.656499 (E_RNA) where: Base-Base interactions energy: -73.323 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.080 local terms energy: -65.253525 where: bonds (distance) C4'-P energy: -4.588 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -8.417 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: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -98.771258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.771258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.771258 (E_RNA) where: Base-Base interactions energy: -29.617 where: short stacking energy: -28.573 Base-Backbone interact. energy: -0.272 local terms energy: -68.882945 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -0.730 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -342.051660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.051660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.051660 (E_RNA) where: Base-Base interactions energy: -235.378 where: short stacking energy: -98.464 Base-Backbone interact. energy: -0.426 local terms energy: -106.248031 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -28.173 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: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -309.457440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.457440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.457440 (E_RNA) where: Base-Base interactions energy: -204.369 where: short stacking energy: -92.286 Base-Backbone interact. energy: -0.422 local terms energy: -104.665714 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -25.357 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -304.744838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.744838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.744838 (E_RNA) where: Base-Base interactions energy: -202.777 where: short stacking energy: -82.156 Base-Backbone interact. energy: -1.313 local terms energy: -100.655034 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -24.430 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: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -312.795913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.795913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.795913 (E_RNA) where: Base-Base interactions energy: -201.284 where: short stacking energy: -92.396 Base-Backbone interact. energy: -0.101 local terms energy: -111.410770 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -26.959 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: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -299.749300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.749300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.749300 (E_RNA) where: Base-Base interactions energy: -199.059 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.028 local terms energy: -100.662344 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -21.888 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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -125.523353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.523353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.523353 (E_RNA) where: Base-Base interactions energy: -51.919 where: short stacking energy: -51.592 Base-Backbone interact. energy: -0.406 local terms energy: -73.198948 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -6.634 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -217.043739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.043739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.043739 (E_RNA) where: Base-Base interactions energy: -139.077 where: short stacking energy: -58.733 Base-Backbone interact. energy: -1.244 local terms energy: -76.722206 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -11.465 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -119.426912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.426912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.426912 (E_RNA) where: Base-Base interactions energy: -54.593 where: short stacking energy: -50.174 Base-Backbone interact. energy: -0.471 local terms energy: -64.362480 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -7.828 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -118.620791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.620791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.620791 (E_RNA) where: Base-Base interactions energy: -50.249 where: short stacking energy: -36.166 Base-Backbone interact. energy: -0.683 local terms energy: -67.689347 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -3.713 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: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -106.058043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.058043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.058043 (E_RNA) where: Base-Base interactions energy: -39.270 where: short stacking energy: -35.518 Base-Backbone interact. energy: -0.057 local terms energy: -66.731456 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -8.549 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -351.629215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.629215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.629215 (E_RNA) where: Base-Base interactions energy: -242.393 where: short stacking energy: -96.982 Base-Backbone interact. energy: -0.212 local terms energy: -109.024030 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -24.901 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: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -318.533399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.533399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.533399 (E_RNA) where: Base-Base interactions energy: -208.801 where: short stacking energy: -102.346 Base-Backbone interact. energy: -1.014 local terms energy: -108.718572 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -28.979 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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -300.579628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.579628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.579628 (E_RNA) where: Base-Base interactions energy: -201.910 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.159 local terms energy: -98.510385 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -27.029 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -300.488113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.488113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.488113 (E_RNA) where: Base-Base interactions energy: -203.978 where: short stacking energy: -93.649 Base-Backbone interact. energy: -0.521 local terms energy: -95.989581 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -25.340 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: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -292.409437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.409437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.409437 (E_RNA) where: Base-Base interactions energy: -183.711 where: short stacking energy: -91.223 Base-Backbone interact. energy: -0.773 local terms energy: -107.925201 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -28.396 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: 41 Temperature: 1.150000 Total energy: -214.117393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.117393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.117393 (E_RNA) where: Base-Base interactions energy: -124.444 where: short stacking energy: -64.039 Base-Backbone interact. energy: -1.441 local terms energy: -88.231821 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -10.048 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -122.251056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.251056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.251056 (E_RNA) where: Base-Base interactions energy: -49.566 where: short stacking energy: -47.067 Base-Backbone interact. energy: -1.451 local terms energy: -71.233655 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -5.455 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: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -119.323057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.323057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.323057 (E_RNA) where: Base-Base interactions energy: -47.257 where: short stacking energy: -44.062 Base-Backbone interact. energy: -0.030 local terms energy: -72.036170 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -7.775 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -119.224514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.224514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.224514 (E_RNA) where: Base-Base interactions energy: -45.700 where: short stacking energy: -39.527 Base-Backbone interact. energy: 0.536 local terms energy: -74.060674 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -0.194 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: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -119.019950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.019950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.019950 (E_RNA) where: Base-Base interactions energy: -47.371 where: short stacking energy: -47.278 Base-Backbone interact. energy: -0.761 local terms energy: -70.887627 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -5.292 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -345.425838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.425838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.425838 (E_RNA) where: Base-Base interactions energy: -233.195 where: short stacking energy: -109.775 Base-Backbone interact. energy: -0.294 local terms energy: -111.937058 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -31.169 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: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -314.503301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.503301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.503301 (E_RNA) where: Base-Base interactions energy: -200.447 where: short stacking energy: -98.610 Base-Backbone interact. energy: -0.417 local terms energy: -113.639308 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -26.637 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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -325.011637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.011637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.011637 (E_RNA) where: Base-Base interactions energy: -220.775 where: short stacking energy: -104.124 Base-Backbone interact. energy: -0.556 local terms energy: -103.680866 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -29.517 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -277.897382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.897382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.897382 (E_RNA) where: Base-Base interactions energy: -188.860 where: short stacking energy: -91.009 Base-Backbone interact. energy: -0.225 local terms energy: -88.812273 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -21.480 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: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -281.542769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.542769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.542769 (E_RNA) where: Base-Base interactions energy: -188.071 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.094 local terms energy: -93.377971 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -20.695 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: 42 Temperature: 1.150000 Total energy: -229.108145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.108145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.108145 (E_RNA) where: Base-Base interactions energy: -145.604 where: short stacking energy: -66.711 Base-Backbone interact. energy: -0.079 local terms energy: -83.425866 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -15.600 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -123.821616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.821616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.821616 (E_RNA) where: Base-Base interactions energy: -50.430 where: short stacking energy: -42.485 Base-Backbone interact. energy: 0.108 local terms energy: -73.500010 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -5.738 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -131.323896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.323896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.323896 (E_RNA) where: Base-Base interactions energy: -61.018 where: short stacking energy: -51.299 Base-Backbone interact. energy: -0.042 local terms energy: -70.264077 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -8.034 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: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -140.307110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.307110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.307110 (E_RNA) where: Base-Base interactions energy: -70.532 where: short stacking energy: -39.691 Base-Backbone interact. energy: -0.515 local terms energy: -69.260196 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -2.253 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: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -110.458263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.458263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.458263 (E_RNA) where: Base-Base interactions energy: -38.430 where: short stacking energy: -38.070 Base-Backbone interact. energy: 2.305 local terms energy: -74.332883 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -3.776 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -350.433488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.433488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.433488 (E_RNA) where: Base-Base interactions energy: -233.974 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.005 local terms energy: -116.454522 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -32.773 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: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -322.537583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.537583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.537583 (E_RNA) where: Base-Base interactions energy: -221.557 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.052 local terms energy: -100.928920 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -28.178 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: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -300.524910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.524910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.524910 (E_RNA) where: Base-Base interactions energy: -207.566 where: short stacking energy: -96.365 Base-Backbone interact. energy: -0.696 local terms energy: -92.263459 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -22.659 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -281.496959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.496959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.496959 (E_RNA) where: Base-Base interactions energy: -189.635 where: short stacking energy: -104.435 Base-Backbone interact. energy: 0.743 local terms energy: -92.605233 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -26.043 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: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -298.801915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.801915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.801915 (E_RNA) where: Base-Base interactions energy: -205.266 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.226 local terms energy: -93.310333 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -24.507 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: 43 Temperature: 1.150000 Total energy: -232.320633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.320633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.320633 (E_RNA) where: Base-Base interactions energy: -148.652 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.453 local terms energy: -83.216186 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -20.767 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: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -129.197525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.197525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.197525 (E_RNA) where: Base-Base interactions energy: -59.674 where: short stacking energy: -42.056 Base-Backbone interact. energy: -0.729 local terms energy: -68.794249 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -1.989 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -201.845221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.845221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.845221 (E_RNA) where: Base-Base interactions energy: -123.641 where: short stacking energy: -57.649 Base-Backbone interact. energy: -0.741 local terms energy: -77.463665 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -14.096 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -122.860879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.860879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.860879 (E_RNA) where: Base-Base interactions energy: -51.401 where: short stacking energy: -46.674 Base-Backbone interact. energy: 0.692 local terms energy: -72.151435 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -6.700 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -129.351970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.351970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.351970 (E_RNA) where: Base-Base interactions energy: -70.990 where: short stacking energy: -38.857 Base-Backbone interact. energy: -0.214 local terms energy: -58.147186 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -2.620 tors. eta vs tors. theta energy: -2.382 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: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -325.619875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.619875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.619875 (E_RNA) where: Base-Base interactions energy: -220.047 where: short stacking energy: -103.745 Base-Backbone interact. energy: -1.519 local terms energy: -104.053389 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -29.953 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: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -346.718866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.718866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.718866 (E_RNA) where: Base-Base interactions energy: -236.764 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.001 local terms energy: -109.954017 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -32.077 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: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -308.563814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.563814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.563814 (E_RNA) where: Base-Base interactions energy: -205.093 where: short stacking energy: -98.738 Base-Backbone interact. energy: -0.154 local terms energy: -103.317733 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -27.864 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: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -291.883634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.883634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.883634 (E_RNA) where: Base-Base interactions energy: -187.245 where: short stacking energy: -85.530 Base-Backbone interact. energy: -0.253 local terms energy: -104.385242 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -23.117 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: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -290.260725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.260725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.260725 (E_RNA) where: Base-Base interactions energy: -203.840 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.011 local terms energy: -86.409163 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -22.209 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: 44 Temperature: 1.150000 Total energy: -218.815502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.815502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.815502 (E_RNA) where: Base-Base interactions energy: -132.790 where: short stacking energy: -66.162 Base-Backbone interact. energy: -0.423 local terms energy: -85.603427 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -17.945 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: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -281.084545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.084545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.084545 (E_RNA) where: Base-Base interactions energy: -191.532 where: short stacking energy: -90.551 Base-Backbone interact. energy: -0.313 local terms energy: -89.239020 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -25.619 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: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -105.743881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.743881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.743881 (E_RNA) where: Base-Base interactions energy: -34.781 where: short stacking energy: -28.064 Base-Backbone interact. energy: -1.083 local terms energy: -69.879802 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -1.096 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -106.285329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.285329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.285329 (E_RNA) where: Base-Base interactions energy: -36.439 where: short stacking energy: -36.439 Base-Backbone interact. energy: -0.228 local terms energy: -69.618644 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -7.854 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -99.816007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.816007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.816007 (E_RNA) where: Base-Base interactions energy: -31.603 where: short stacking energy: -26.054 Base-Backbone interact. energy: -0.614 local terms energy: -67.599339 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -0.204 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: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -328.957733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.957733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.957733 (E_RNA) where: Base-Base interactions energy: -218.712 where: short stacking energy: -98.329 Base-Backbone interact. energy: -1.189 local terms energy: -109.057017 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -29.156 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: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -325.570023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.570023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.570023 (E_RNA) where: Base-Base interactions energy: -216.582 where: short stacking energy: -104.449 Base-Backbone interact. energy: -0.001 local terms energy: -108.986674 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -33.506 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -341.647353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.647353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.647353 (E_RNA) where: Base-Base interactions energy: -233.975 where: short stacking energy: -110.689 Base-Backbone interact. energy: -0.014 local terms energy: -107.658022 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -32.455 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -297.123370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.123370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.123370 (E_RNA) where: Base-Base interactions energy: -197.686 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.018 local terms energy: -99.419103 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -25.880 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -290.141643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.141643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.141643 (E_RNA) where: Base-Base interactions energy: -188.789 where: short stacking energy: -98.023 Base-Backbone interact. energy: -0.508 local terms energy: -100.844499 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -26.547 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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -278.923695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.923695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.923695 (E_RNA) where: Base-Base interactions energy: -182.836 where: short stacking energy: -87.336 Base-Backbone interact. energy: -0.005 local terms energy: -96.082215 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -24.351 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: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -200.582400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.582400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.582400 (E_RNA) where: Base-Base interactions energy: -112.636 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.139 local terms energy: -87.807602 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -13.240 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -117.891895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.891895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.891895 (E_RNA) where: Base-Base interactions energy: -52.142 where: short stacking energy: -51.814 Base-Backbone interact. energy: 2.121 local terms energy: -67.870322 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -6.481 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: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -110.171551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.171551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.171551 (E_RNA) where: Base-Base interactions energy: -46.519 where: short stacking energy: -32.320 Base-Backbone interact. energy: 0.713 local terms energy: -64.365331 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -1.419 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -108.737190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.737190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.737190 (E_RNA) where: Base-Base interactions energy: -38.769 where: short stacking energy: -36.058 Base-Backbone interact. energy: -0.222 local terms energy: -69.745820 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -4.004 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: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -320.947213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.947213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.947213 (E_RNA) where: Base-Base interactions energy: -213.640 where: short stacking energy: -102.902 Base-Backbone interact. energy: -0.014 local terms energy: -107.293415 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -32.223 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -311.979804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.979804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.979804 (E_RNA) where: Base-Base interactions energy: -205.708 where: short stacking energy: -91.010 Base-Backbone interact. energy: -0.171 local terms energy: -106.100656 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -26.922 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -341.980265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.980265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.980265 (E_RNA) where: Base-Base interactions energy: -234.716 where: short stacking energy: -110.546 Base-Backbone interact. energy: -0.059 local terms energy: -107.204876 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -32.057 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: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -304.988005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.988005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.988005 (E_RNA) where: Base-Base interactions energy: -207.329 where: short stacking energy: -98.283 Base-Backbone interact. energy: -0.197 local terms energy: -97.461378 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -23.157 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -304.163285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.163285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.163285 (E_RNA) where: Base-Base interactions energy: -208.591 where: short stacking energy: -84.428 Base-Backbone interact. energy: -0.844 local terms energy: -94.728369 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -26.934 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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -281.146146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.146146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.146146 (E_RNA) where: Base-Base interactions energy: -186.494 where: short stacking energy: -81.203 Base-Backbone interact. energy: -0.087 local terms energy: -94.564725 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -21.832 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: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -201.283097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.283097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.283097 (E_RNA) where: Base-Base interactions energy: -126.310 where: short stacking energy: -60.565 Base-Backbone interact. energy: -0.898 local terms energy: -74.074304 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -10.614 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: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -142.882655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.882655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.882655 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -54.000 Base-Backbone interact. energy: -0.745 local terms energy: -74.369748 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -7.138 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -116.768686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.768686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.768686 (E_RNA) where: Base-Base interactions energy: -57.866 where: short stacking energy: -51.387 Base-Backbone interact. energy: -0.300 local terms energy: -58.602643 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -3.357 tors. eta vs tors. theta energy: -2.251 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: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -100.262172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.262172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.262172 (E_RNA) where: Base-Base interactions energy: -37.779 where: short stacking energy: -36.290 Base-Backbone interact. energy: 0.156 local terms energy: -62.639112 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: 0.354 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -322.470217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.470217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.470217 (E_RNA) where: Base-Base interactions energy: -212.818 where: short stacking energy: -110.140 Base-Backbone interact. energy: -0.007 local terms energy: -109.645122 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -31.647 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -347.856334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.856334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.856334 (E_RNA) where: Base-Base interactions energy: -237.845 where: short stacking energy: -108.163 Base-Backbone interact. energy: -0.009 local terms energy: -110.002273 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -34.226 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -303.366400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.366400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.366400 (E_RNA) where: Base-Base interactions energy: -208.390 where: short stacking energy: -91.278 Base-Backbone interact. energy: -1.252 local terms energy: -93.724623 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -25.301 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -323.178022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.178022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.178022 (E_RNA) where: Base-Base interactions energy: -225.089 where: short stacking energy: -99.899 Base-Backbone interact. energy: 0.293 local terms energy: -98.382136 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -26.094 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: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -299.508809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.508809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.508809 (E_RNA) where: Base-Base interactions energy: -203.165 where: short stacking energy: -80.762 Base-Backbone interact. energy: -0.054 local terms energy: -96.288952 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -20.945 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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -292.009851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.009851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.009851 (E_RNA) where: Base-Base interactions energy: -200.163 where: short stacking energy: -93.950 Base-Backbone interact. energy: 0.462 local terms energy: -92.308560 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -27.309 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: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -212.275411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.275411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.275411 (E_RNA) where: Base-Base interactions energy: -140.145 where: short stacking energy: -66.509 Base-Backbone interact. energy: -0.293 local terms energy: -71.837897 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -12.463 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: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -125.546513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.546513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.546513 (E_RNA) where: Base-Base interactions energy: -54.711 where: short stacking energy: -35.111 Base-Backbone interact. energy: -0.302 local terms energy: -70.533544 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -4.100 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -135.501398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.501398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.501398 (E_RNA) where: Base-Base interactions energy: -68.546 where: short stacking energy: -41.105 Base-Backbone interact. energy: -0.109 local terms energy: -66.847322 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -1.694 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: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -107.814741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.814741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.814741 (E_RNA) where: Base-Base interactions energy: -40.042 where: short stacking energy: -37.743 Base-Backbone interact. energy: -0.032 local terms energy: -67.740663 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -4.731 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: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -350.349749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.349749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.349749 (E_RNA) where: Base-Base interactions energy: -243.441 where: short stacking energy: -115.328 Base-Backbone interact. energy: -0.182 local terms energy: -106.726764 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -29.630 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -315.711083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.711083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.711083 (E_RNA) where: Base-Base interactions energy: -207.610 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.123 local terms energy: -107.977882 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -29.377 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: 48 Temperature: 1.000000 Total energy: -328.446091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.446091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.446091 (E_RNA) where: Base-Base interactions energy: -230.643 where: short stacking energy: -91.600 Base-Backbone interact. energy: -0.053 local terms energy: -97.750432 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -21.875 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: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -293.817616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.817616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.817616 (E_RNA) where: Base-Base interactions energy: -205.728 where: short stacking energy: -94.888 Base-Backbone interact. energy: -0.889 local terms energy: -87.200393 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -21.646 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: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -286.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.153586 (E_RNA) where: Base-Base interactions energy: -203.400 where: short stacking energy: -98.656 Base-Backbone interact. energy: -0.275 local terms energy: -82.478040 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -24.988 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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -285.093554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.093554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.093554 (E_RNA) where: Base-Base interactions energy: -185.705 where: short stacking energy: -82.664 Base-Backbone interact. energy: -0.155 local terms energy: -99.233656 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -22.492 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: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -194.848874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.848874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.848874 (E_RNA) where: Base-Base interactions energy: -118.658 where: short stacking energy: -59.185 Base-Backbone interact. energy: 0.028 local terms energy: -76.218314 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -13.919 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: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -115.087729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.087729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.087729 (E_RNA) where: Base-Base interactions energy: -45.077 where: short stacking energy: -35.012 Base-Backbone interact. energy: 1.474 local terms energy: -71.485348 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -3.575 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: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -120.483430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.483430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.483430 (E_RNA) where: Base-Base interactions energy: -57.208 where: short stacking energy: -31.601 Base-Backbone interact. energy: 0.275 local terms energy: -63.550250 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -2.532 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: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -107.400947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.400947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.400947 (E_RNA) where: Base-Base interactions energy: -42.531 where: short stacking energy: -42.531 Base-Backbone interact. energy: -0.182 local terms energy: -64.687999 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -4.115 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: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -350.117372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.117372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.117372 (E_RNA) where: Base-Base interactions energy: -231.010 where: short stacking energy: -103.284 Base-Backbone interact. energy: -0.986 local terms energy: -118.121404 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -32.714 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: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -317.989675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.989675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.989675 (E_RNA) where: Base-Base interactions energy: -206.084 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.069 local terms energy: -111.837044 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -30.288 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: 49 Temperature: 1.000000 Total energy: -305.218241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.218241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.218241 (E_RNA) where: Base-Base interactions energy: -207.877 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.015 local terms energy: -97.325966 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -26.469 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: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -308.922097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.922097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.922097 (E_RNA) where: Base-Base interactions energy: -213.278 where: short stacking energy: -96.498 Base-Backbone interact. energy: -1.162 local terms energy: -94.482120 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -24.307 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: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -281.337214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.337214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.337214 (E_RNA) where: Base-Base interactions energy: -191.709 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.043 local terms energy: -89.585230 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -20.732 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: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -309.707191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.707191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.707191 (E_RNA) where: Base-Base interactions energy: -200.162 where: short stacking energy: -94.915 Base-Backbone interact. energy: -0.487 local terms energy: -109.057532 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -30.224 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: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -195.823413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.823413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.823413 (E_RNA) where: Base-Base interactions energy: -113.092 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.550 local terms energy: -82.181062 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -20.418 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -114.254982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.254982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.254982 (E_RNA) where: Base-Base interactions energy: -45.381 where: short stacking energy: -28.923 Base-Backbone interact. energy: 0.387 local terms energy: -69.260377 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -0.326 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: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -102.822622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.822622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.822622 (E_RNA) where: Base-Base interactions energy: -34.427 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.279 local terms energy: -68.116776 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -2.844 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: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -104.283952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.283952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.283952 (E_RNA) where: Base-Base interactions energy: -33.545 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.207 local terms energy: -70.531652 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -0.430 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -352.464704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.464704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.464704 (E_RNA) where: Base-Base interactions energy: -236.520 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.465 local terms energy: -115.479414 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -32.122 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: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -320.011789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.011789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.011789 (E_RNA) where: Base-Base interactions energy: -208.625 where: short stacking energy: -103.978 Base-Backbone interact. energy: -0.018 local terms energy: -111.368496 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -33.083 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: 50 Temperature: 1.000000 Total energy: -324.470602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.470602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.470602 (E_RNA) where: Base-Base interactions energy: -217.547 where: short stacking energy: -96.784 Base-Backbone interact. energy: -0.024 local terms energy: -106.899403 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -29.883 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: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -276.861289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.861289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.861289 (E_RNA) where: Base-Base interactions energy: -183.786 where: short stacking energy: -80.767 Base-Backbone interact. energy: 0.675 local terms energy: -93.749880 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -21.835 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: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -282.496865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.496865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.496865 (E_RNA) where: Base-Base interactions energy: -181.861 where: short stacking energy: -81.927 Base-Backbone interact. energy: 0.394 local terms energy: -101.030655 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -21.135 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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -281.009920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.009920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.009920 (E_RNA) where: Base-Base interactions energy: -185.215 where: short stacking energy: -86.071 Base-Backbone interact. energy: 0.045 local terms energy: -95.840818 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -22.553 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -190.671380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.671380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.671380 (E_RNA) where: Base-Base interactions energy: -106.909 where: short stacking energy: -46.109 Base-Backbone interact. energy: -1.357 local terms energy: -82.405288 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -6.925 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: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -124.991061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.991061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.991061 (E_RNA) where: Base-Base interactions energy: -59.345 where: short stacking energy: -50.759 Base-Backbone interact. energy: -0.082 local terms energy: -65.563942 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -10.814 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: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -116.441313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.441313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.441313 (E_RNA) where: Base-Base interactions energy: -39.347 where: short stacking energy: -36.877 Base-Backbone interact. energy: -0.581 local terms energy: -76.513120 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -9.582 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -107.839059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.839059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.839059 (E_RNA) where: Base-Base interactions energy: -31.574 where: short stacking energy: -31.690 Base-Backbone interact. energy: 1.011 local terms energy: -77.276916 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -0.623 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -353.128990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.128990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.128990 (E_RNA) where: Base-Base interactions energy: -244.108 where: short stacking energy: -107.474 Base-Backbone interact. energy: -0.179 local terms energy: -108.841674 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -31.644 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -337.698974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.698974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.698974 (E_RNA) where: Base-Base interactions energy: -223.702 where: short stacking energy: -100.278 Base-Backbone interact. energy: -0.116 local terms energy: -113.881044 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -29.507 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -305.126672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.126672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.126672 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -95.436 Base-Backbone interact. energy: 0.391 local terms energy: -106.245034 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -29.485 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -310.559174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.559174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.559174 (E_RNA) where: Base-Base interactions energy: -204.068 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.321 local terms energy: -106.170668 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -28.695 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -297.566098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.566098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.566098 (E_RNA) where: Base-Base interactions energy: -202.823 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.093 local terms energy: -94.650875 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -23.266 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -278.759481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.759481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.759481 (E_RNA) where: Base-Base interactions energy: -178.753 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.237 local terms energy: -99.770008 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -26.694 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -198.006607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.006607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.006607 (E_RNA) where: Base-Base interactions energy: -120.546 where: short stacking energy: -52.433 Base-Backbone interact. energy: -0.257 local terms energy: -77.203503 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -9.983 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: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -115.583287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.583287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.583287 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -37.849 Base-Backbone interact. energy: 0.486 local terms energy: -66.273951 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: 0.199 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: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -124.471184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.471184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.471184 (E_RNA) where: Base-Base interactions energy: -59.931 where: short stacking energy: -40.337 Base-Backbone interact. energy: -0.392 local terms energy: -64.148184 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -0.070 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -106.528056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.528056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.528056 (E_RNA) where: Base-Base interactions energy: -31.443 where: short stacking energy: -29.020 Base-Backbone interact. energy: -0.123 local terms energy: -74.961676 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -1.956 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -354.679517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.679517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.679517 (E_RNA) where: Base-Base interactions energy: -237.806 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.635 local terms energy: -116.237979 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -34.377 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -326.481400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.481400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.481400 (E_RNA) where: Base-Base interactions energy: -215.684 where: short stacking energy: -91.486 Base-Backbone interact. energy: 0.612 local terms energy: -111.409632 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -26.826 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -315.000067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.000067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.000067 (E_RNA) where: Base-Base interactions energy: -208.885 where: short stacking energy: -104.123 Base-Backbone interact. energy: -0.015 local terms energy: -106.099883 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -31.327 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: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -297.037691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.037691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.037691 (E_RNA) where: Base-Base interactions energy: -205.330 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.086 local terms energy: -91.621664 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -21.347 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: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -291.209466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.209466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.209466 (E_RNA) where: Base-Base interactions energy: -193.183 where: short stacking energy: -92.394 Base-Backbone interact. energy: -1.388 local terms energy: -96.639249 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -22.780 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: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -281.029433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.029433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.029433 (E_RNA) where: Base-Base interactions energy: -209.040 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.776 local terms energy: -71.213726 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -17.388 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -201.974795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.974795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.974795 (E_RNA) where: Base-Base interactions energy: -119.971 where: short stacking energy: -60.592 Base-Backbone interact. energy: 0.260 local terms energy: -82.264292 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -13.011 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -117.763814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.763814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.763814 (E_RNA) where: Base-Base interactions energy: -53.228 where: short stacking energy: -29.172 Base-Backbone interact. energy: -0.766 local terms energy: -63.769400 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -0.477 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: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -112.908027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.908027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.908027 (E_RNA) where: Base-Base interactions energy: -50.636 where: short stacking energy: -38.516 Base-Backbone interact. energy: 1.434 local terms energy: -63.705970 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -0.215 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: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -106.370533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.370533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.370533 (E_RNA) where: Base-Base interactions energy: -39.419 where: short stacking energy: -38.745 Base-Backbone interact. energy: 0.008 local terms energy: -66.959042 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -8.352 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: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -346.304031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.304031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.304031 (E_RNA) where: Base-Base interactions energy: -239.052 where: short stacking energy: -99.959 Base-Backbone interact. energy: -0.005 local terms energy: -107.246680 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -31.133 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: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -321.002811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.002811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.002811 (E_RNA) where: Base-Base interactions energy: -208.152 where: short stacking energy: -108.008 Base-Backbone interact. energy: -0.122 local terms energy: -112.727979 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -32.335 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: 53 Temperature: 1.000000 Total energy: -315.212200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.212200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.212200 (E_RNA) where: Base-Base interactions energy: -224.945 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.259 local terms energy: -90.008241 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -23.943 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: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -309.367728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.367728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.367728 (E_RNA) where: Base-Base interactions energy: -212.186 where: short stacking energy: -88.569 Base-Backbone interact. energy: -0.128 local terms energy: -97.054046 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.654 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: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -288.361582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.361582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.361582 (E_RNA) where: Base-Base interactions energy: -193.200 where: short stacking energy: -94.664 Base-Backbone interact. energy: -0.028 local terms energy: -95.133972 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -27.759 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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -285.184629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.184629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.184629 (E_RNA) where: Base-Base interactions energy: -192.791 where: short stacking energy: -78.512 Base-Backbone interact. energy: -0.037 local terms energy: -92.356428 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -25.624 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -202.580811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.580811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.580811 (E_RNA) where: Base-Base interactions energy: -117.845 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.372 local terms energy: -84.363123 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -16.196 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: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -118.275318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.275318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.275318 (E_RNA) where: Base-Base interactions energy: -50.846 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.829 local terms energy: -66.600587 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: 0.774 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -101.544305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.544305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.544305 (E_RNA) where: Base-Base interactions energy: -39.266 where: short stacking energy: -30.460 Base-Backbone interact. energy: 2.231 local terms energy: -64.509231 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -2.507 tors. eta vs tors. theta energy: -3.964 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: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -103.765323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.765323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.765323 (E_RNA) where: Base-Base interactions energy: -36.067 where: short stacking energy: -36.067 Base-Backbone interact. energy: 0.046 local terms energy: -67.744202 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -5.355 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -352.663167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.663167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.663167 (E_RNA) where: Base-Base interactions energy: -227.789 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.012 local terms energy: -124.862061 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -33.821 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: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -316.495847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.495847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.495847 (E_RNA) where: Base-Base interactions energy: -212.060 where: short stacking energy: -111.278 Base-Backbone interact. energy: -0.007 local terms energy: -104.428928 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -30.209 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: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -322.631680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.631680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.631680 (E_RNA) where: Base-Base interactions energy: -219.388 where: short stacking energy: -103.120 Base-Backbone interact. energy: -2.156 local terms energy: -101.088124 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -27.796 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: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -312.596141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.596141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.596141 (E_RNA) where: Base-Base interactions energy: -213.016 where: short stacking energy: -93.812 Base-Backbone interact. energy: 0.268 local terms energy: -99.847873 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -27.295 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: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -290.954293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.954293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.954293 (E_RNA) where: Base-Base interactions energy: -198.351 where: short stacking energy: -88.265 Base-Backbone interact. energy: -0.344 local terms energy: -92.259267 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -24.082 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: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -273.602848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.602848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.602848 (E_RNA) where: Base-Base interactions energy: -191.322 where: short stacking energy: -90.576 Base-Backbone interact. energy: -0.048 local terms energy: -82.233253 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -23.452 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -234.073067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.073067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.073067 (E_RNA) where: Base-Base interactions energy: -146.475 where: short stacking energy: -55.598 Base-Backbone interact. energy: -1.222 local terms energy: -86.376321 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -21.035 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: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -134.635561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.635561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.635561 (E_RNA) where: Base-Base interactions energy: -52.079 where: short stacking energy: -40.372 Base-Backbone interact. energy: -0.184 local terms energy: -82.372595 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -11.244 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: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -114.980897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.980897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.980897 (E_RNA) where: Base-Base interactions energy: -47.903 where: short stacking energy: -47.903 Base-Backbone interact. energy: 2.318 local terms energy: -69.396162 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -10.695 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: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -151.167930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.167930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.167930 (E_RNA) where: Base-Base interactions energy: -87.456 where: short stacking energy: -50.040 Base-Backbone interact. energy: -0.154 local terms energy: -63.558183 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -9.982 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: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -353.355208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.355208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.355208 (E_RNA) where: Base-Base interactions energy: -235.386 where: short stacking energy: -105.226 Base-Backbone interact. energy: -0.238 local terms energy: -117.731138 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -32.907 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: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -314.088638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.088638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.088638 (E_RNA) where: Base-Base interactions energy: -211.663 where: short stacking energy: -98.132 Base-Backbone interact. energy: -1.180 local terms energy: -101.245875 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -25.324 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: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -317.876856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.876856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.876856 (E_RNA) where: Base-Base interactions energy: -213.377 where: short stacking energy: -93.378 Base-Backbone interact. energy: -0.828 local terms energy: -103.671703 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -26.317 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: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -315.911370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.911370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.911370 (E_RNA) where: Base-Base interactions energy: -214.835 where: short stacking energy: -94.622 Base-Backbone interact. energy: 0.628 local terms energy: -101.704236 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -29.211 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: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -290.107382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.107382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.107382 (E_RNA) where: Base-Base interactions energy: -193.269 where: short stacking energy: -84.783 Base-Backbone interact. energy: -0.093 local terms energy: -96.745649 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -25.480 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: 55 Temperature: 1.150000 Total energy: -253.200220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.200220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.200220 (E_RNA) where: Base-Base interactions energy: -160.100 where: short stacking energy: -76.631 Base-Backbone interact. energy: -0.832 local terms energy: -92.268123 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -17.672 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -255.733169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.733169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.733169 (E_RNA) where: Base-Base interactions energy: -166.191 where: short stacking energy: -73.275 Base-Backbone interact. energy: -0.221 local terms energy: -89.321190 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -18.781 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: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -126.720393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.720393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.720393 (E_RNA) where: Base-Base interactions energy: -50.931 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.131 local terms energy: -75.658236 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -9.487 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: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -109.227821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.227821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.227821 (E_RNA) where: Base-Base interactions energy: -37.885 where: short stacking energy: -36.695 Base-Backbone interact. energy: -0.770 local terms energy: -70.572025 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -7.767 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -101.611775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.611775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.611775 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -34.933 Base-Backbone interact. energy: -0.459 local terms energy: -66.220334 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -1.954 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: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -343.350665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.350665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.350665 (E_RNA) where: Base-Base interactions energy: -231.440 where: short stacking energy: -113.621 Base-Backbone interact. energy: -0.610 local terms energy: -111.300680 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -31.999 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -314.440810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.440810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.440810 (E_RNA) where: Base-Base interactions energy: -192.953 where: short stacking energy: -97.957 Base-Backbone interact. energy: -0.012 local terms energy: -121.476091 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -34.172 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: 56 Temperature: 1.000000 Total energy: -326.357481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.357481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.357481 (E_RNA) where: Base-Base interactions energy: -224.577 where: short stacking energy: -105.977 Base-Backbone interact. energy: -0.587 local terms energy: -101.193949 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -30.969 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -316.516529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.516529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.516529 (E_RNA) where: Base-Base interactions energy: -214.129 where: short stacking energy: -88.897 Base-Backbone interact. energy: -0.350 local terms energy: -102.037648 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -22.088 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -293.863033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.863033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.863033 (E_RNA) where: Base-Base interactions energy: -200.851 where: short stacking energy: -98.676 Base-Backbone interact. energy: -0.242 local terms energy: -92.769713 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -26.368 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: 56 Temperature: 1.150000 Total energy: -235.815055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.815055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.815055 (E_RNA) where: Base-Base interactions energy: -143.358 where: short stacking energy: -81.846 Base-Backbone interact. energy: -0.185 local terms energy: -92.272523 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -20.177 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: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -258.866007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.866007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.866007 (E_RNA) where: Base-Base interactions energy: -170.285 where: short stacking energy: -75.328 Base-Backbone interact. energy: -0.866 local terms energy: -87.715802 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -23.701 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -133.783304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.783304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.783304 (E_RNA) where: Base-Base interactions energy: -62.653 where: short stacking energy: -41.131 Base-Backbone interact. energy: 3.852 local terms energy: -74.982344 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: 1.078 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -115.236914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.236914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.236914 (E_RNA) where: Base-Base interactions energy: -40.413 where: short stacking energy: -33.895 Base-Backbone interact. energy: -0.563 local terms energy: -74.260631 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -6.507 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -129.572409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.572409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.572409 (E_RNA) where: Base-Base interactions energy: -44.059 where: short stacking energy: -40.186 Base-Backbone interact. energy: -0.317 local terms energy: -85.196666 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -2.683 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: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -349.839075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.839075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.839075 (E_RNA) where: Base-Base interactions energy: -235.674 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.736 local terms energy: -113.429067 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -31.970 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -315.867243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.867243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.867243 (E_RNA) where: Base-Base interactions energy: -210.911 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.090 local terms energy: -104.866127 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -24.526 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -301.562300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.562300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.562300 (E_RNA) where: Base-Base interactions energy: -196.329 where: short stacking energy: -90.113 Base-Backbone interact. energy: -1.587 local terms energy: -103.647170 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -28.006 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: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -311.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.033328 (E_RNA) where: Base-Base interactions energy: -215.974 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.154 local terms energy: -94.904975 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -23.914 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -292.522751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.522751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.522751 (E_RNA) where: Base-Base interactions energy: -207.975 where: short stacking energy: -75.741 Base-Backbone interact. energy: 0.595 local terms energy: -85.142965 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -22.787 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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -277.129037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.129037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.129037 (E_RNA) where: Base-Base interactions energy: -196.862 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.372 local terms energy: -79.895363 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -10.418 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -21.775 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: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -225.414186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.414186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.414186 (E_RNA) where: Base-Base interactions energy: -134.850 where: short stacking energy: -69.003 Base-Backbone interact. energy: -0.071 local terms energy: -90.492627 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -18.960 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -142.315273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.315273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.315273 (E_RNA) where: Base-Base interactions energy: -76.656 where: short stacking energy: -51.844 Base-Backbone interact. energy: 0.094 local terms energy: -65.754113 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -8.819 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -153.521950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.521950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.521950 (E_RNA) where: Base-Base interactions energy: -92.043 where: short stacking energy: -43.826 Base-Backbone interact. energy: -0.054 local terms energy: -61.424604 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -5.640 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: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -106.842548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.842548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.842548 (E_RNA) where: Base-Base interactions energy: -42.498 where: short stacking energy: -39.431 Base-Backbone interact. energy: -0.090 local terms energy: -64.254810 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -4.127 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -355.547553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.547553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.547553 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.016 local terms energy: -118.280502 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -35.492 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -329.729247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.729247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.729247 (E_RNA) where: Base-Base interactions energy: -225.611 where: short stacking energy: -104.373 Base-Backbone interact. energy: -0.335 local terms energy: -103.783153 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -29.660 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -315.818885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.818885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.818885 (E_RNA) where: Base-Base interactions energy: -213.255 where: short stacking energy: -100.031 Base-Backbone interact. energy: -0.686 local terms energy: -101.877388 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -24.965 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: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -299.262552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.262552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.262552 (E_RNA) where: Base-Base interactions energy: -193.564 where: short stacking energy: -93.996 Base-Backbone interact. energy: -0.075 local terms energy: -105.623868 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -32.866 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: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -289.427353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.427353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.427353 (E_RNA) where: Base-Base interactions energy: -197.277 where: short stacking energy: -82.624 Base-Backbone interact. energy: -0.168 local terms energy: -91.982886 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -17.530 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: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -271.390588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.390588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.390588 (E_RNA) where: Base-Base interactions energy: -178.737 where: short stacking energy: -74.066 Base-Backbone interact. energy: -0.216 local terms energy: -92.437316 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -19.719 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: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -230.433102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.433102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.433102 (E_RNA) where: Base-Base interactions energy: -154.953 where: short stacking energy: -76.286 Base-Backbone interact. energy: -0.091 local terms energy: -75.389370 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -14.785 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: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -139.888436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.888436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.888436 (E_RNA) where: Base-Base interactions energy: -54.377 where: short stacking energy: -45.215 Base-Backbone interact. energy: -0.328 local terms energy: -85.182623 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -12.981 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: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -170.755071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.755071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.755071 (E_RNA) where: Base-Base interactions energy: -99.996 where: short stacking energy: -55.746 Base-Backbone interact. energy: -0.377 local terms energy: -70.382641 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -14.978 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -97.598200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.598200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.598200 (E_RNA) where: Base-Base interactions energy: -38.600 where: short stacking energy: -35.412 Base-Backbone interact. energy: 2.653 local terms energy: -61.652009 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -1.563 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -349.583812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.583812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.583812 (E_RNA) where: Base-Base interactions energy: -236.658 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.014 local terms energy: -112.911633 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -30.934 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: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -324.376455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.376455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.376455 (E_RNA) where: Base-Base interactions energy: -217.814 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.018 local terms energy: -106.544061 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -28.199 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: 59 Temperature: 1.000000 Total energy: -331.851146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.851146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.851146 (E_RNA) where: Base-Base interactions energy: -226.866 where: short stacking energy: -96.869 Base-Backbone interact. energy: -0.316 local terms energy: -104.669050 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -28.038 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -312.012929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.012929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.012929 (E_RNA) where: Base-Base interactions energy: -213.065 where: short stacking energy: -100.381 Base-Backbone interact. energy: -0.111 local terms energy: -98.836640 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -24.125 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -300.571597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.571597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.571597 (E_RNA) where: Base-Base interactions energy: -198.588 where: short stacking energy: -98.361 Base-Backbone interact. energy: -0.310 local terms energy: -101.673887 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -29.692 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: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -275.189515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.189515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.189515 (E_RNA) where: Base-Base interactions energy: -183.063 where: short stacking energy: -79.191 Base-Backbone interact. energy: -0.522 local terms energy: -91.604030 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -20.800 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -192.236514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.236514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.236514 (E_RNA) where: Base-Base interactions energy: -116.260 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.059 local terms energy: -75.917441 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -9.804 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: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -136.534610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.534610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.534610 (E_RNA) where: Base-Base interactions energy: -59.654 where: short stacking energy: -47.160 Base-Backbone interact. energy: -0.090 local terms energy: -76.790371 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -9.087 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: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -112.613007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.613007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.613007 (E_RNA) where: Base-Base interactions energy: -43.287 where: short stacking energy: -38.757 Base-Backbone interact. energy: 0.690 local terms energy: -70.015892 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -1.725 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: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -102.548477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.548477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.548477 (E_RNA) where: Base-Base interactions energy: -45.529 where: short stacking energy: -41.915 Base-Backbone interact. energy: 6.155 local terms energy: -63.174368 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -0.922 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: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -353.977703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.977703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.977703 (E_RNA) where: Base-Base interactions energy: -237.073 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.069 local terms energy: -116.835121 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -34.198 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: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -327.406910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.406910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.406910 (E_RNA) where: Base-Base interactions energy: -221.674 where: short stacking energy: -97.024 Base-Backbone interact. energy: -0.018 local terms energy: -105.715056 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -30.420 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: 60 Temperature: 1.000000 Total energy: -329.598984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.598984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.598984 (E_RNA) where: Base-Base interactions energy: -228.688 where: short stacking energy: -105.106 Base-Backbone interact. energy: -0.461 local terms energy: -100.449501 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -30.238 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -304.542075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.542075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.542075 (E_RNA) where: Base-Base interactions energy: -209.477 where: short stacking energy: -100.825 Base-Backbone interact. energy: 0.311 local terms energy: -95.376214 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -25.361 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -283.073622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.073622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.073622 (E_RNA) where: Base-Base interactions energy: -191.850 where: short stacking energy: -83.287 Base-Backbone interact. energy: -0.085 local terms energy: -91.138980 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -24.370 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -261.192527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.192527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.192527 (E_RNA) where: Base-Base interactions energy: -158.972 where: short stacking energy: -90.938 Base-Backbone interact. energy: 1.744 local terms energy: -103.964350 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -30.037 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -127.708012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.708012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.708012 (E_RNA) where: Base-Base interactions energy: -61.505 where: short stacking energy: -41.746 Base-Backbone interact. energy: -0.351 local terms energy: -65.852932 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -1.071 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -198.356746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.356746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.356746 (E_RNA) where: Base-Base interactions energy: -116.852 where: short stacking energy: -59.126 Base-Backbone interact. energy: -0.243 local terms energy: -81.261963 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -9.975 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -119.280775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.280775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.280775 (E_RNA) where: Base-Base interactions energy: -51.322 where: short stacking energy: -45.990 Base-Backbone interact. energy: -0.493 local terms energy: -67.465980 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -2.435 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -103.729320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.729320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.729320 (E_RNA) where: Base-Base interactions energy: -46.764 where: short stacking energy: -36.541 Base-Backbone interact. energy: -0.152 local terms energy: -56.813519 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -6.351 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: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -351.814732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.814732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.814732 (E_RNA) where: Base-Base interactions energy: -241.364 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.591 local terms energy: -109.859814 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -32.739 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: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -319.256915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.256915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.256915 (E_RNA) where: Base-Base interactions energy: -218.007 where: short stacking energy: -95.459 Base-Backbone interact. energy: -0.121 local terms energy: -101.128408 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -27.634 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: 61 Temperature: 1.000000 Total energy: -328.462543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.462543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.462543 (E_RNA) where: Base-Base interactions energy: -220.981 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.061 local terms energy: -107.420145 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -28.323 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -317.661106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.661106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.661106 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -96.994 Base-Backbone interact. energy: -0.153 local terms energy: -107.043431 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -29.245 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: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -298.404372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.404372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.404372 (E_RNA) where: Base-Base interactions energy: -196.519 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.214 local terms energy: -101.671505 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -20.328 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -293.015282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.015282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.015282 (E_RNA) where: Base-Base interactions energy: -184.010 where: short stacking energy: -94.437 Base-Backbone interact. energy: -0.703 local terms energy: -108.301710 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -25.735 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -119.570000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.570000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.570000 (E_RNA) where: Base-Base interactions energy: -41.864 where: short stacking energy: -39.547 Base-Backbone interact. energy: -0.107 local terms energy: -77.599002 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -6.818 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -194.965527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.965527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.965527 (E_RNA) where: Base-Base interactions energy: -112.285 where: short stacking energy: -57.275 Base-Backbone interact. energy: -0.428 local terms energy: -82.253282 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -11.480 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: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -99.820941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.820941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.820941 (E_RNA) where: Base-Base interactions energy: -38.878 where: short stacking energy: -24.843 Base-Backbone interact. energy: -0.482 local terms energy: -60.460897 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: 1.848 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: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -99.971572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.971572 (E_RNA) where: Base-Base interactions energy: -33.043 where: short stacking energy: -32.586 Base-Backbone interact. energy: -0.211 local terms energy: -66.717370 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -1.376 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: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -321.663756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.663756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.663756 (E_RNA) where: Base-Base interactions energy: -220.339 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.523 local terms energy: -100.801305 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -26.124 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: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -345.841930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.841930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.841930 (E_RNA) where: Base-Base interactions energy: -235.701 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.010 local terms energy: -110.131284 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -29.021 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: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -299.528489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.528489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.528489 (E_RNA) where: Base-Base interactions energy: -208.631 where: short stacking energy: -93.404 Base-Backbone interact. energy: -0.196 local terms energy: -90.701481 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -23.999 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -330.706593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.706593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.706593 (E_RNA) where: Base-Base interactions energy: -227.194 where: short stacking energy: -109.348 Base-Backbone interact. energy: -0.533 local terms energy: -102.979176 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -26.751 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: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -297.845290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.845290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.845290 (E_RNA) where: Base-Base interactions energy: -201.636 where: short stacking energy: -93.008 Base-Backbone interact. energy: 0.756 local terms energy: -96.965852 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -25.122 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -268.168503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.168503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.168503 (E_RNA) where: Base-Base interactions energy: -173.611 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.281 local terms energy: -94.276673 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -27.279 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -194.897277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.897277 (E_RNA) where: Base-Base interactions energy: -107.228 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.646 local terms energy: -87.023066 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -12.358 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -117.327617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.327617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.327617 (E_RNA) where: Base-Base interactions energy: -52.895 where: short stacking energy: -44.228 Base-Backbone interact. energy: -0.121 local terms energy: -64.312459 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: 0.314 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -117.021714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.021714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.021714 (E_RNA) where: Base-Base interactions energy: -53.118 where: short stacking energy: -30.568 Base-Backbone interact. energy: -0.403 local terms energy: -63.501675 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: 3.532 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: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -113.880121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.880121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.880121 (E_RNA) where: Base-Base interactions energy: -42.403 where: short stacking energy: -42.403 Base-Backbone interact. energy: -0.157 local terms energy: -71.320959 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -9.412 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: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -334.736459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.736459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.736459 (E_RNA) where: Base-Base interactions energy: -220.566 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.011 local terms energy: -114.159504 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -29.008 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -347.587264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.587264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.587264 (E_RNA) where: Base-Base interactions energy: -232.662 where: short stacking energy: -110.012 Base-Backbone interact. energy: -1.003 local terms energy: -113.922453 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -33.573 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: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -302.238264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.238264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.238264 (E_RNA) where: Base-Base interactions energy: -205.604 where: short stacking energy: -97.312 Base-Backbone interact. energy: -0.018 local terms energy: -96.615938 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -22.871 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -323.665402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.665402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.665402 (E_RNA) where: Base-Base interactions energy: -211.175 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.086 local terms energy: -112.404560 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -29.125 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: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -293.643297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.643297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.643297 (E_RNA) where: Base-Base interactions energy: -198.211 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.546 local terms energy: -94.886864 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -26.497 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -280.923946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.923946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.923946 (E_RNA) where: Base-Base interactions energy: -180.588 where: short stacking energy: -78.528 Base-Backbone interact. energy: -0.591 local terms energy: -99.744869 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -21.655 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: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -226.925278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.925278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.925278 (E_RNA) where: Base-Base interactions energy: -138.310 where: short stacking energy: -67.827 Base-Backbone interact. energy: -0.584 local terms energy: -88.031536 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -15.262 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -119.243871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.243871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.243871 (E_RNA) where: Base-Base interactions energy: -50.499 where: short stacking energy: -33.696 Base-Backbone interact. energy: -1.078 local terms energy: -67.667095 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -1.149 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -107.816798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.816798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.816798 (E_RNA) where: Base-Base interactions energy: -47.192 where: short stacking energy: -42.551 Base-Backbone interact. energy: -1.134 local terms energy: -59.490298 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -3.606 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: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -101.907786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.907786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.907786 (E_RNA) where: Base-Base interactions energy: -36.440 where: short stacking energy: -30.801 Base-Backbone interact. energy: -0.042 local terms energy: -65.425741 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -4.503 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -348.508266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.508266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.508266 (E_RNA) where: Base-Base interactions energy: -229.279 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.723 local terms energy: -118.506330 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -34.169 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: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -325.969047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.969047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.969047 (E_RNA) where: Base-Base interactions energy: -221.089 where: short stacking energy: -101.971 Base-Backbone interact. energy: -0.199 local terms energy: -104.681000 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -27.789 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: 64 Temperature: 1.000000 Total energy: -298.889111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.889111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.889111 (E_RNA) where: Base-Base interactions energy: -195.505 where: short stacking energy: -97.589 Base-Backbone interact. energy: -0.063 local terms energy: -103.321551 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -24.858 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: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -298.330927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.330927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.330927 (E_RNA) where: Base-Base interactions energy: -205.804 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.124 local terms energy: -92.402729 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -24.658 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: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -293.656370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.656370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.656370 (E_RNA) where: Base-Base interactions energy: -201.996 where: short stacking energy: -87.382 Base-Backbone interact. energy: -0.808 local terms energy: -90.853179 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -24.150 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: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -285.770015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.770015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.770015 (E_RNA) where: Base-Base interactions energy: -182.105 where: short stacking energy: -89.175 Base-Backbone interact. energy: -1.165 local terms energy: -102.499808 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -29.488 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -260.542276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.542276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.542276 (E_RNA) where: Base-Base interactions energy: -171.887 where: short stacking energy: -76.937 Base-Backbone interact. energy: -0.375 local terms energy: -88.280090 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -19.752 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -122.190023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.190023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.190023 (E_RNA) where: Base-Base interactions energy: -43.550 where: short stacking energy: -42.740 Base-Backbone interact. energy: -0.141 local terms energy: -78.498925 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -11.016 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -103.298017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.298017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.298017 (E_RNA) where: Base-Base interactions energy: -34.772 where: short stacking energy: -34.772 Base-Backbone interact. energy: -0.495 local terms energy: -68.030633 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -3.662 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: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -103.833098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.833098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.833098 (E_RNA) where: Base-Base interactions energy: -42.090 where: short stacking energy: -37.774 Base-Backbone interact. energy: 0.229 local terms energy: -61.971384 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -3.305 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: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -355.610518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.610518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.610518 (E_RNA) where: Base-Base interactions energy: -238.726 where: short stacking energy: -111.894 Base-Backbone interact. energy: -0.033 local terms energy: -116.850746 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -32.455 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: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -300.330587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.330587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.330587 (E_RNA) where: Base-Base interactions energy: -197.747 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.121 local terms energy: -102.462455 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -27.561 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -302.167597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.167597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.167597 (E_RNA) where: Base-Base interactions energy: -209.384 where: short stacking energy: -90.081 Base-Backbone interact. energy: -0.195 local terms energy: -92.588396 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -23.380 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -304.318493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.318493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.318493 (E_RNA) where: Base-Base interactions energy: -204.800 where: short stacking energy: -94.152 Base-Backbone interact. energy: -2.456 local terms energy: -97.062398 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -21.059 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -308.093810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.093810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.093810 (E_RNA) where: Base-Base interactions energy: -199.624 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.080 local terms energy: -108.390611 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -28.749 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: 65 Temperature: 1.150000 Total energy: -284.986237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.986237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.986237 (E_RNA) where: Base-Base interactions energy: -178.866 where: short stacking energy: -86.035 Base-Backbone interact. energy: -0.089 local terms energy: -106.031079 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -27.765 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -260.402869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.402869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.402869 (E_RNA) where: Base-Base interactions energy: -165.162 where: short stacking energy: -85.314 Base-Backbone interact. energy: -0.090 local terms energy: -95.151202 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -23.340 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: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -120.499125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.499125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.499125 (E_RNA) where: Base-Base interactions energy: -48.165 where: short stacking energy: -46.517 Base-Backbone interact. energy: -0.211 local terms energy: -72.123616 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -7.946 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: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -106.932436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.932436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.932436 (E_RNA) where: Base-Base interactions energy: -34.964 where: short stacking energy: -29.942 Base-Backbone interact. energy: -0.186 local terms energy: -71.782347 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -1.163 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: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -100.064093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.064093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.064093 (E_RNA) where: Base-Base interactions energy: -39.490 where: short stacking energy: -29.971 Base-Backbone interact. energy: -0.233 local terms energy: -60.341411 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -1.925 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: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -352.229250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.229250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.229250 (E_RNA) where: Base-Base interactions energy: -236.764 where: short stacking energy: -108.950 Base-Backbone interact. energy: -0.000 local terms energy: -115.464886 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -33.925 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -307.364551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.364551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.364551 (E_RNA) where: Base-Base interactions energy: -198.018 where: short stacking energy: -97.177 Base-Backbone interact. energy: -0.662 local terms energy: -108.684121 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -31.666 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -323.109973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.109973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.109973 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -93.020 Base-Backbone interact. energy: -0.017 local terms energy: -105.422149 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -29.963 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: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -296.800190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.800190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.800190 (E_RNA) where: Base-Base interactions energy: -204.332 where: short stacking energy: -98.095 Base-Backbone interact. energy: -0.368 local terms energy: -92.099986 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -27.580 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: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -284.237658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.237658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.237658 (E_RNA) where: Base-Base interactions energy: -186.561 where: short stacking energy: -91.279 Base-Backbone interact. energy: -0.004 local terms energy: -97.672944 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -26.135 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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -275.852799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.852799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.852799 (E_RNA) where: Base-Base interactions energy: -187.330 where: short stacking energy: -78.903 Base-Backbone interact. energy: -0.398 local terms energy: -88.124095 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -24.574 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -207.100759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.100759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.100759 (E_RNA) where: Base-Base interactions energy: -119.869 where: short stacking energy: -54.342 Base-Backbone interact. energy: -0.237 local terms energy: -86.995317 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -12.013 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: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -132.364348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.364348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.364348 (E_RNA) where: Base-Base interactions energy: -50.030 where: short stacking energy: -46.399 Base-Backbone interact. energy: -0.110 local terms energy: -82.223759 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -9.034 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: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -105.135649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.135649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.135649 (E_RNA) where: Base-Base interactions energy: -43.456 where: short stacking energy: -43.445 Base-Backbone interact. energy: -0.200 local terms energy: -61.479301 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -2.331 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -118.336401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.336401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.336401 (E_RNA) where: Base-Base interactions energy: -47.499 where: short stacking energy: -43.434 Base-Backbone interact. energy: -0.616 local terms energy: -70.221454 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -4.611 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: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -344.573246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.573246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.573246 (E_RNA) where: Base-Base interactions energy: -229.435 where: short stacking energy: -107.471 Base-Backbone interact. energy: -0.030 local terms energy: -115.107723 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -33.318 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -313.561253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.561253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.561253 (E_RNA) where: Base-Base interactions energy: -207.184 where: short stacking energy: -98.334 Base-Backbone interact. energy: -0.694 local terms energy: -105.683136 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -26.509 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: 67 Temperature: 1.000000 Total energy: -310.789070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.789070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.789070 (E_RNA) where: Base-Base interactions energy: -201.514 where: short stacking energy: -91.677 Base-Backbone interact. energy: -0.169 local terms energy: -109.105587 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -29.779 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -294.021605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.021605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.021605 (E_RNA) where: Base-Base interactions energy: -193.935 where: short stacking energy: -85.639 Base-Backbone interact. energy: -1.122 local terms energy: -98.964521 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -24.108 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: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -269.547270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.547270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.547270 (E_RNA) where: Base-Base interactions energy: -177.196 where: short stacking energy: -79.844 Base-Backbone interact. energy: -0.069 local terms energy: -92.282251 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -20.071 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: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -258.159203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.159203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.159203 (E_RNA) where: Base-Base interactions energy: -172.768 where: short stacking energy: -80.233 Base-Backbone interact. energy: -0.117 local terms energy: -85.274285 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -14.368 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: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -159.618623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.618623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.618623 (E_RNA) where: Base-Base interactions energy: -95.363 where: short stacking energy: -48.456 Base-Backbone interact. energy: -0.879 local terms energy: -63.376838 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: 0.285 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -122.757618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.757618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.757618 (E_RNA) where: Base-Base interactions energy: -55.424 where: short stacking energy: -45.482 Base-Backbone interact. energy: 1.818 local terms energy: -69.150757 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -1.697 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: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -126.319620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.319620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.319620 (E_RNA) where: Base-Base interactions energy: -55.322 where: short stacking energy: -38.139 Base-Backbone interact. energy: 0.241 local terms energy: -71.238056 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -2.612 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: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -101.731561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.731561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.731561 (E_RNA) where: Base-Base interactions energy: -38.510 where: short stacking energy: -38.510 Base-Backbone interact. energy: -0.452 local terms energy: -62.768977 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -1.305 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -350.918769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.918769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.918769 (E_RNA) where: Base-Base interactions energy: -235.323 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.000 local terms energy: -115.595208 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -32.867 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -305.954421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.954421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.954421 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -83.388 Base-Backbone interact. energy: -0.609 local terms energy: -100.567595 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -24.132 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: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -299.973122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.973122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.973122 (E_RNA) where: Base-Base interactions energy: -202.863 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.004 local terms energy: -97.106772 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -25.889 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: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -321.923736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.923736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.923736 (E_RNA) where: Base-Base interactions energy: -213.207 where: short stacking energy: -92.172 Base-Backbone interact. energy: -0.935 local terms energy: -107.781986 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -26.594 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -262.790006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.790006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.790006 (E_RNA) where: Base-Base interactions energy: -173.288 where: short stacking energy: -77.496 Base-Backbone interact. energy: 0.457 local terms energy: -89.959644 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -17.595 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: 68 Temperature: 1.150000 Total energy: -268.318977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.318977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.318977 (E_RNA) where: Base-Base interactions energy: -180.161 where: short stacking energy: -84.473 Base-Backbone interact. energy: -0.058 local terms energy: -88.100312 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -21.252 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: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -136.260926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.260926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.260926 (E_RNA) where: Base-Base interactions energy: -56.168 where: short stacking energy: -56.168 Base-Backbone interact. energy: -0.120 local terms energy: -79.973581 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -14.814 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: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -116.823594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.823594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.823594 (E_RNA) where: Base-Base interactions energy: -45.612 where: short stacking energy: -45.394 Base-Backbone interact. energy: -0.630 local terms energy: -70.581514 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -7.609 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: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -118.908300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.908300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.908300 (E_RNA) where: Base-Base interactions energy: -59.657 where: short stacking energy: -44.655 Base-Backbone interact. energy: -0.184 local terms energy: -59.067320 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -4.760 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -112.703679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.703679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.703679 (E_RNA) where: Base-Base interactions energy: -44.494 where: short stacking energy: -32.463 Base-Backbone interact. energy: -0.208 local terms energy: -68.002036 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -3.885 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: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -348.738911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.738911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.738911 (E_RNA) where: Base-Base interactions energy: -236.324 where: short stacking energy: -110.930 Base-Backbone interact. energy: -0.899 local terms energy: -111.516182 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -32.330 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: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -313.490523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.490523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.490523 (E_RNA) where: Base-Base interactions energy: -212.166 where: short stacking energy: -93.668 Base-Backbone interact. energy: -1.787 local terms energy: -99.537332 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -24.333 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -320.463690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.463690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.463690 (E_RNA) where: Base-Base interactions energy: -206.069 where: short stacking energy: -95.732 Base-Backbone interact. energy: -2.010 local terms energy: -112.384682 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -25.909 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: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -325.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.422395 (E_RNA) where: Base-Base interactions energy: -224.505 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.303 local terms energy: -100.613519 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -26.422 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -298.947979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.947979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.947979 (E_RNA) where: Base-Base interactions energy: -198.226 where: short stacking energy: -91.702 Base-Backbone interact. energy: -0.033 local terms energy: -100.689287 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -25.226 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: 69 Temperature: 1.150000 Total energy: -269.668244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.668244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.668244 (E_RNA) where: Base-Base interactions energy: -185.277 where: short stacking energy: -86.115 Base-Backbone interact. energy: -0.115 local terms energy: -84.276580 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -22.178 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -127.426373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.426373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.426373 (E_RNA) where: Base-Base interactions energy: -55.709 where: short stacking energy: -50.692 Base-Backbone interact. energy: -0.727 local terms energy: -70.989482 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -4.891 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -131.091948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.091948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.091948 (E_RNA) where: Base-Base interactions energy: -67.003 where: short stacking energy: -44.705 Base-Backbone interact. energy: -0.512 local terms energy: -63.577081 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -6.648 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: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -120.161499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.161499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.161499 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -30.192 Base-Backbone interact. energy: 0.691 local terms energy: -71.394306 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -2.133 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -102.783350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.783350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.783350 (E_RNA) where: Base-Base interactions energy: -32.612 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.139 local terms energy: -70.032012 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -8.018 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: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -354.861989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.861989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.861989 (E_RNA) where: Base-Base interactions energy: -242.804 where: short stacking energy: -105.148 Base-Backbone interact. energy: -0.972 local terms energy: -111.086686 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -29.403 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: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -316.291808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.291808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.291808 (E_RNA) where: Base-Base interactions energy: -214.772 where: short stacking energy: -89.170 Base-Backbone interact. energy: 0.270 local terms energy: -101.790137 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -22.001 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: 70 Temperature: 1.000000 Total energy: -327.704651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.704651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.704651 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -103.964 Base-Backbone interact. energy: -0.064 local terms energy: -94.674420 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -25.964 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: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -309.908555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.908555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.908555 (E_RNA) where: Base-Base interactions energy: -205.538 where: short stacking energy: -86.715 Base-Backbone interact. energy: -0.358 local terms energy: -104.012450 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -23.852 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: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -286.503707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.503707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.503707 (E_RNA) where: Base-Base interactions energy: -195.953 where: short stacking energy: -90.088 Base-Backbone interact. energy: -0.527 local terms energy: -90.023814 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -25.059 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: 70 Temperature: 1.150000 Total energy: -259.088763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.088763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.088763 (E_RNA) where: Base-Base interactions energy: -175.057 where: short stacking energy: -79.951 Base-Backbone interact. energy: -0.106 local terms energy: -83.925746 where: bonds (distance) C4'-P energy: -10.975 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -21.483 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -125.333107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.333107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.333107 (E_RNA) where: Base-Base interactions energy: -47.836 where: short stacking energy: -47.816 Base-Backbone interact. energy: 0.751 local terms energy: -78.248132 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -7.714 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: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -133.913737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.913737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.913737 (E_RNA) where: Base-Base interactions energy: -57.496 where: short stacking energy: -43.881 Base-Backbone interact. energy: -0.213 local terms energy: -76.204249 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -6.456 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: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -122.632893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.632893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.632893 (E_RNA) where: Base-Base interactions energy: -50.343 where: short stacking energy: -49.662 Base-Backbone interact. energy: -0.416 local terms energy: -71.874059 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -8.241 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -116.219697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.219697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.219697 (E_RNA) where: Base-Base interactions energy: -45.946 where: short stacking energy: -42.596 Base-Backbone interact. energy: -0.315 local terms energy: -69.958930 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -6.556 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -344.093540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.093540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.093540 (E_RNA) where: Base-Base interactions energy: -233.343 where: short stacking energy: -102.858 Base-Backbone interact. energy: -0.741 local terms energy: -110.010247 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -31.383 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -335.046503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.046503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.046503 (E_RNA) where: Base-Base interactions energy: -232.141 where: short stacking energy: -91.933 Base-Backbone interact. energy: -0.896 local terms energy: -102.008896 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -25.927 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -306.826853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.826853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.826853 (E_RNA) where: Base-Base interactions energy: -199.851 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.096 local terms energy: -106.879681 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -28.165 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -305.489537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.489537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.489537 (E_RNA) where: Base-Base interactions energy: -203.463 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.215 local terms energy: -101.812122 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -24.919 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: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -289.705747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.705747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.705747 (E_RNA) where: Base-Base interactions energy: -189.718 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.985 local terms energy: -99.002363 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -24.926 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: 71 Temperature: 1.150000 Total energy: -257.472913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.472913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.472913 (E_RNA) where: Base-Base interactions energy: -165.056 where: short stacking energy: -80.627 Base-Backbone interact. energy: -0.262 local terms energy: -92.155202 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -19.165 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: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -117.830684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.830684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.830684 (E_RNA) where: Base-Base interactions energy: -48.457 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.240 local terms energy: -69.133637 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: 1.835 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: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -183.168073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.168073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.168073 (E_RNA) where: Base-Base interactions energy: -106.309 where: short stacking energy: -57.586 Base-Backbone interact. energy: 0.012 local terms energy: -76.871621 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -10.426 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: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -110.807163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.807163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.807163 (E_RNA) where: Base-Base interactions energy: -51.739 where: short stacking energy: -37.011 Base-Backbone interact. energy: -0.682 local terms energy: -58.386455 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -5.718 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: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -105.898283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.898283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.898283 (E_RNA) where: Base-Base interactions energy: -30.428 where: short stacking energy: -22.475 Base-Backbone interact. energy: 0.033 local terms energy: -75.502492 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -1.265 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: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -336.683105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.683105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.683105 (E_RNA) where: Base-Base interactions energy: -220.495 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.001 local terms energy: -116.186532 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -31.641 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -346.015580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.015580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.015580 (E_RNA) where: Base-Base interactions energy: -235.132 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.057 local terms energy: -110.826530 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -28.326 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: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -312.263768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.263768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.263768 (E_RNA) where: Base-Base interactions energy: -216.749 where: short stacking energy: -83.493 Base-Backbone interact. energy: -1.213 local terms energy: -94.301662 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -23.403 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -301.915888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.915888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.915888 (E_RNA) where: Base-Base interactions energy: -196.084 where: short stacking energy: -95.534 Base-Backbone interact. energy: -0.104 local terms energy: -105.727816 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -30.976 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -295.341277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.341277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.341277 (E_RNA) where: Base-Base interactions energy: -207.155 where: short stacking energy: -86.402 Base-Backbone interact. energy: -0.096 local terms energy: -88.090616 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -19.564 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: 72 Temperature: 1.150000 Total energy: -278.982247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.982247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.982247 (E_RNA) where: Base-Base interactions energy: -185.013 where: short stacking energy: -87.803 Base-Backbone interact. energy: -0.328 local terms energy: -93.641324 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -20.230 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: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -205.107132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.107132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.107132 (E_RNA) where: Base-Base interactions energy: -118.449 where: short stacking energy: -54.367 Base-Backbone interact. energy: -0.239 local terms energy: -86.419407 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -12.503 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -114.509280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.509280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.509280 (E_RNA) where: Base-Base interactions energy: -57.474 where: short stacking energy: -51.423 Base-Backbone interact. energy: 0.158 local terms energy: -57.193491 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -8.115 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -1.594 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: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -117.509529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.509529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.509529 (E_RNA) where: Base-Base interactions energy: -43.799 where: short stacking energy: -37.306 Base-Backbone interact. energy: -0.877 local terms energy: -72.833587 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -5.303 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -108.229376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.229376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.229376 (E_RNA) where: Base-Base interactions energy: -46.977 where: short stacking energy: -46.977 Base-Backbone interact. energy: -0.079 local terms energy: -61.173072 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -0.843 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: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -339.041176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.041176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.041176 (E_RNA) where: Base-Base interactions energy: -232.482 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.146 local terms energy: -106.413167 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -29.040 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -346.186174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.186174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.186174 (E_RNA) where: Base-Base interactions energy: -230.060 where: short stacking energy: -112.197 Base-Backbone interact. energy: -0.102 local terms energy: -116.024808 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -34.137 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: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -313.119218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.119218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.119218 (E_RNA) where: Base-Base interactions energy: -216.442 where: short stacking energy: -92.211 Base-Backbone interact. energy: -0.071 local terms energy: -96.606622 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -21.134 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: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -299.945400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.945400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.945400 (E_RNA) where: Base-Base interactions energy: -200.300 where: short stacking energy: -82.229 Base-Backbone interact. energy: -1.112 local terms energy: -98.532993 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -20.463 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: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -268.857443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.857443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.857443 (E_RNA) where: Base-Base interactions energy: -174.077 where: short stacking energy: -73.767 Base-Backbone interact. energy: -0.193 local terms energy: -94.587732 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -21.131 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: 73 Temperature: 1.150000 Total energy: -283.136121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.136121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.136121 (E_RNA) where: Base-Base interactions energy: -213.108 where: short stacking energy: -93.172 Base-Backbone interact. energy: 0.184 local terms energy: -70.212387 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -11.467 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: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -286.947693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.947693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.947693 (E_RNA) where: Base-Base interactions energy: -194.802 where: short stacking energy: -84.747 Base-Backbone interact. energy: -0.092 local terms energy: -92.053637 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -23.349 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -125.068147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.068147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.068147 (E_RNA) where: Base-Base interactions energy: -47.997 where: short stacking energy: -38.961 Base-Backbone interact. energy: -1.122 local terms energy: -75.949487 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -5.775 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: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -109.219422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.219422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.219422 (E_RNA) where: Base-Base interactions energy: -38.466 where: short stacking energy: -35.472 Base-Backbone interact. energy: -0.228 local terms energy: -70.525439 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -3.943 tors. eta vs tors. theta energy: -3.019 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -104.601364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.601364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.601364 (E_RNA) where: Base-Base interactions energy: -44.121 where: short stacking energy: -40.223 Base-Backbone interact. energy: -0.042 local terms energy: -60.437932 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -1.420 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -351.469666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.469666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.469666 (E_RNA) where: Base-Base interactions energy: -229.040 where: short stacking energy: -104.905 Base-Backbone interact. energy: -0.489 local terms energy: -121.939998 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -35.021 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -327.923710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.923710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.923710 (E_RNA) where: Base-Base interactions energy: -221.157 where: short stacking energy: -90.534 Base-Backbone interact. energy: -0.437 local terms energy: -106.329179 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -29.508 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -300.726913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.726913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.726913 (E_RNA) where: Base-Base interactions energy: -198.102 where: short stacking energy: -87.915 Base-Backbone interact. energy: -0.154 local terms energy: -102.470294 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -25.776 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: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -313.258028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.258028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.258028 (E_RNA) where: Base-Base interactions energy: -210.468 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.664 local terms energy: -102.125671 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -25.404 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: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -270.081869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.081869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.081869 (E_RNA) where: Base-Base interactions energy: -184.310 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.003 local terms energy: -85.768589 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -17.887 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -274.640103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.640103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.640103 (E_RNA) where: Base-Base interactions energy: -176.027 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.190 local terms energy: -98.423253 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -22.084 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: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -283.659197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.659197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.659197 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.357 local terms energy: -91.666333 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -24.515 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -111.615225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.615225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.615225 (E_RNA) where: Base-Base interactions energy: -39.971 where: short stacking energy: -39.971 Base-Backbone interact. energy: -0.166 local terms energy: -71.478136 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -3.866 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: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -121.337777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.337777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.337777 (E_RNA) where: Base-Base interactions energy: -49.029 where: short stacking energy: -42.255 Base-Backbone interact. energy: -0.582 local terms energy: -71.726440 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -6.090 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: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -99.563144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.563144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.563144 (E_RNA) where: Base-Base interactions energy: -32.188 where: short stacking energy: -23.467 Base-Backbone interact. energy: -0.188 local terms energy: -67.187709 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: 0.392 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: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -357.017349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.017349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.017349 (E_RNA) where: Base-Base interactions energy: -232.303 where: short stacking energy: -109.220 Base-Backbone interact. energy: 0.115 local terms energy: -124.828790 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -35.814 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -318.966308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.966308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.966308 (E_RNA) where: Base-Base interactions energy: -204.414 where: short stacking energy: -91.247 Base-Backbone interact. energy: -3.055 local terms energy: -111.498222 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -26.284 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: 75 Temperature: 1.000000 Total energy: -330.211188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.211188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.211188 (E_RNA) where: Base-Base interactions energy: -217.138 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.099 local terms energy: -112.974622 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -32.668 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -301.385950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.385950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.385950 (E_RNA) where: Base-Base interactions energy: -204.849 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.029 local terms energy: -96.507268 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -24.929 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: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -268.813370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.813370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.813370 (E_RNA) where: Base-Base interactions energy: -173.801 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.230 local terms energy: -94.781859 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -21.546 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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -287.089401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.089401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.089401 (E_RNA) where: Base-Base interactions energy: -189.621 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.075 local terms energy: -97.393986 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -24.306 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -277.208172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.208172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.208172 (E_RNA) where: Base-Base interactions energy: -181.682 where: short stacking energy: -83.478 Base-Backbone interact. energy: 0.355 local terms energy: -95.880532 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -21.555 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: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -124.091028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.091028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.091028 (E_RNA) where: Base-Base interactions energy: -52.264 where: short stacking energy: -52.264 Base-Backbone interact. energy: 1.245 local terms energy: -73.072776 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -9.241 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -173.712111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.712111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.712111 (E_RNA) where: Base-Base interactions energy: -108.439 where: short stacking energy: -64.034 Base-Backbone interact. energy: -0.016 local terms energy: -65.256316 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -10.379 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: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -95.768336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.768336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.768336 (E_RNA) where: Base-Base interactions energy: -36.759 where: short stacking energy: -36.759 Base-Backbone interact. energy: 1.035 local terms energy: -60.044079 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -5.336 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -346.601001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.601001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.601001 (E_RNA) where: Base-Base interactions energy: -235.679 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.441 local terms energy: -110.480651 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -33.251 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: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -316.315744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.315744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.315744 (E_RNA) where: Base-Base interactions energy: -220.404 where: short stacking energy: -92.480 Base-Backbone interact. energy: 0.906 local terms energy: -96.817689 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -22.026 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: 76 Temperature: 1.000000 Total energy: -325.038684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.038684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.038684 (E_RNA) where: Base-Base interactions energy: -223.016 where: short stacking energy: -114.233 Base-Backbone interact. energy: -0.002 local terms energy: -102.020586 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -30.780 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -303.825346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.825346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.825346 (E_RNA) where: Base-Base interactions energy: -206.078 where: short stacking energy: -89.937 Base-Backbone interact. energy: -0.019 local terms energy: -97.728941 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -26.046 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: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -271.143038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.143038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.143038 (E_RNA) where: Base-Base interactions energy: -179.855 where: short stacking energy: -78.634 Base-Backbone interact. energy: -0.219 local terms energy: -91.068675 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -20.994 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: 76 Temperature: 1.150000 Total energy: -264.042842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.042842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.042842 (E_RNA) where: Base-Base interactions energy: -174.298 where: short stacking energy: -78.862 Base-Backbone interact. energy: -0.108 local terms energy: -89.637399 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -19.607 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: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -279.908577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.908577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.908577 (E_RNA) where: Base-Base interactions energy: -190.661 where: short stacking energy: -94.453 Base-Backbone interact. energy: -0.999 local terms energy: -88.248325 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -26.180 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: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -118.036926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.036926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.036926 (E_RNA) where: Base-Base interactions energy: -39.611 where: short stacking energy: -39.611 Base-Backbone interact. energy: -0.368 local terms energy: -78.058004 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -4.790 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -114.383215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.383215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.383215 (E_RNA) where: Base-Base interactions energy: -36.242 where: short stacking energy: -34.454 Base-Backbone interact. energy: -0.048 local terms energy: -78.093231 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -5.189 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: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -99.971764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.971764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.971764 (E_RNA) where: Base-Base interactions energy: -46.529 where: short stacking energy: -44.783 Base-Backbone interact. energy: -0.827 local terms energy: -52.615257 where: bonds (distance) C4'-P energy: -5.904 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -8.925 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: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -360.539098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.539098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.539098 (E_RNA) where: Base-Base interactions energy: -247.677 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.018 local terms energy: -112.843918 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -33.325 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: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -329.811386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.811386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.811386 (E_RNA) where: Base-Base interactions energy: -220.799 where: short stacking energy: -92.441 Base-Backbone interact. energy: -0.006 local terms energy: -109.006182 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -29.030 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -305.408193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.408193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.408193 (E_RNA) where: Base-Base interactions energy: -201.169 where: short stacking energy: -88.924 Base-Backbone interact. energy: -2.055 local terms energy: -102.184179 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -23.476 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -297.966496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.966496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.966496 (E_RNA) where: Base-Base interactions energy: -195.183 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.327 local terms energy: -102.456863 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -23.446 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: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -273.136409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.136409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.136409 (E_RNA) where: Base-Base interactions energy: -184.408 where: short stacking energy: -83.944 Base-Backbone interact. energy: -0.139 local terms energy: -88.589768 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -22.892 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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -294.970890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.970890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.970890 (E_RNA) where: Base-Base interactions energy: -198.864 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.275 local terms energy: -95.832340 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -25.558 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -247.307375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.307375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.307375 (E_RNA) where: Base-Base interactions energy: -166.145 where: short stacking energy: -67.762 Base-Backbone interact. energy: 0.181 local terms energy: -81.343260 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -15.686 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: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -116.900514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.900514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.900514 (E_RNA) where: Base-Base interactions energy: -50.756 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.067 local terms energy: -66.077846 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -11.127 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: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -118.243343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.243343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.243343 (E_RNA) where: Base-Base interactions energy: -45.552 where: short stacking energy: -44.577 Base-Backbone interact. energy: -0.262 local terms energy: -72.429044 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -9.344 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: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -118.173480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.173480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.173480 (E_RNA) where: Base-Base interactions energy: -52.175 where: short stacking energy: -47.912 Base-Backbone interact. energy: -0.273 local terms energy: -65.725753 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -1.736 tors. eta vs tors. theta energy: -4.044 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -354.394548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.394548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.394548 (E_RNA) where: Base-Base interactions energy: -245.824 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.007 local terms energy: -108.562724 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -32.546 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -334.807948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.807948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.807948 (E_RNA) where: Base-Base interactions energy: -229.038 where: short stacking energy: -105.145 Base-Backbone interact. energy: -0.017 local terms energy: -105.753250 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -31.573 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -303.386956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.386956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.386956 (E_RNA) where: Base-Base interactions energy: -201.066 where: short stacking energy: -91.151 Base-Backbone interact. energy: -0.017 local terms energy: -102.303906 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -30.100 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: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -297.310915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.310915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.310915 (E_RNA) where: Base-Base interactions energy: -198.344 where: short stacking energy: -91.553 Base-Backbone interact. energy: -0.037 local terms energy: -98.930192 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -24.000 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: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -297.176534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.176534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.176534 (E_RNA) where: Base-Base interactions energy: -209.831 where: short stacking energy: -83.435 Base-Backbone interact. energy: -0.054 local terms energy: -87.291022 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -24.920 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -267.209096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.209096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.209096 (E_RNA) where: Base-Base interactions energy: -165.459 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.052 local terms energy: -101.698335 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -19.186 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -268.446645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.446645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.446645 (E_RNA) where: Base-Base interactions energy: -184.743 where: short stacking energy: -87.026 Base-Backbone interact. energy: 0.514 local terms energy: -84.217268 where: bonds (distance) C4'-P energy: -10.063 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -20.553 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -137.695400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.695400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.695400 (E_RNA) where: Base-Base interactions energy: -57.535 where: short stacking energy: -57.535 Base-Backbone interact. energy: -0.003 local terms energy: -80.157517 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -17.685 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -124.465512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.465512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.465512 (E_RNA) where: Base-Base interactions energy: -50.685 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.030 local terms energy: -73.751278 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -11.029 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -121.984722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.984722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.984722 (E_RNA) where: Base-Base interactions energy: -52.388 where: short stacking energy: -48.575 Base-Backbone interact. energy: -0.087 local terms energy: -69.508908 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -5.757 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -355.233581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.233581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.233581 (E_RNA) where: Base-Base interactions energy: -239.790 where: short stacking energy: -109.367 Base-Backbone interact. energy: -0.356 local terms energy: -115.088052 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -34.057 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -345.394213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.394213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.394213 (E_RNA) where: Base-Base interactions energy: -230.911 where: short stacking energy: -107.865 Base-Backbone interact. energy: -0.013 local terms energy: -114.469752 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -31.809 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: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -317.616805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.616805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.616805 (E_RNA) where: Base-Base interactions energy: -208.392 where: short stacking energy: -105.102 Base-Backbone interact. energy: -0.122 local terms energy: -109.103062 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -32.306 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: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -297.281898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.281898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.281898 (E_RNA) where: Base-Base interactions energy: -197.684 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.321 local terms energy: -99.277206 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -25.444 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -309.799582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.799582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.799582 (E_RNA) where: Base-Base interactions energy: -207.641 where: short stacking energy: -96.846 Base-Backbone interact. energy: 1.152 local terms energy: -103.310981 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -27.347 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: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -261.885217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.885217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.885217 (E_RNA) where: Base-Base interactions energy: -162.471 where: short stacking energy: -81.398 Base-Backbone interact. energy: -0.105 local terms energy: -99.310010 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -20.316 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: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -264.999530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.999530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.999530 (E_RNA) where: Base-Base interactions energy: -172.660 where: short stacking energy: -82.038 Base-Backbone interact. energy: -0.615 local terms energy: -91.724468 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -17.148 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: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -112.839893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.839893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.839893 (E_RNA) where: Base-Base interactions energy: -47.920 where: short stacking energy: -47.920 Base-Backbone interact. energy: -0.183 local terms energy: -64.737096 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -6.967 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -111.976298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.976298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.976298 (E_RNA) where: Base-Base interactions energy: -36.054 where: short stacking energy: -35.726 Base-Backbone interact. energy: -0.154 local terms energy: -75.768674 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -5.179 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: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -110.571409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.571409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.571409 (E_RNA) where: Base-Base interactions energy: -43.003 where: short stacking energy: -41.318 Base-Backbone interact. energy: -0.653 local terms energy: -66.916208 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -7.731 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -354.328007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.328007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.328007 (E_RNA) where: Base-Base interactions energy: -246.552 where: short stacking energy: -108.738 Base-Backbone interact. energy: -0.067 local terms energy: -107.708911 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -33.438 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -330.361250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.361250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.361250 (E_RNA) where: Base-Base interactions energy: -228.095 where: short stacking energy: -102.811 Base-Backbone interact. energy: -0.553 local terms energy: -101.712697 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -29.762 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -286.454691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.454691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.454691 (E_RNA) where: Base-Base interactions energy: -190.371 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.043 local terms energy: -96.040269 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -22.400 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: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -313.165611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.165611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.165611 (E_RNA) where: Base-Base interactions energy: -209.142 where: short stacking energy: -102.067 Base-Backbone interact. energy: -0.612 local terms energy: -103.411591 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -30.809 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: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -285.665036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.665036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.665036 (E_RNA) where: Base-Base interactions energy: -201.302 where: short stacking energy: -91.027 Base-Backbone interact. energy: -0.854 local terms energy: -83.509024 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -23.037 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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -281.364143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.364143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.364143 (E_RNA) where: Base-Base interactions energy: -197.115 where: short stacking energy: -84.291 Base-Backbone interact. energy: 1.343 local terms energy: -85.592636 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -22.514 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -256.540931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.540931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.540931 (E_RNA) where: Base-Base interactions energy: -167.106 where: short stacking energy: -73.436 Base-Backbone interact. energy: -0.448 local terms energy: -88.986658 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -15.755 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -178.345746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.345746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.345746 (E_RNA) where: Base-Base interactions energy: -102.968 where: short stacking energy: -58.441 Base-Backbone interact. energy: -0.286 local terms energy: -75.091435 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -9.819 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: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -135.304161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.304161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.304161 (E_RNA) where: Base-Base interactions energy: -60.326 where: short stacking energy: -42.120 Base-Backbone interact. energy: -0.397 local terms energy: -74.581223 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -8.222 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: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -110.108745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.108745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.108745 (E_RNA) where: Base-Base interactions energy: -41.300 where: short stacking energy: -39.551 Base-Backbone interact. energy: -0.093 local terms energy: -68.715246 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -5.342 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -360.068663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.068663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.068663 (E_RNA) where: Base-Base interactions energy: -237.817 where: short stacking energy: -117.795 Base-Backbone interact. energy: -1.189 local terms energy: -121.062537 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -36.279 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: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -338.571742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.571742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.571742 (E_RNA) where: Base-Base interactions energy: -228.264 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.002 local terms energy: -110.305847 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -30.699 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: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -289.456971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.456971 (E_RNA) where: Base-Base interactions energy: -192.282 where: short stacking energy: -86.945 Base-Backbone interact. energy: -0.394 local terms energy: -96.780855 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -20.331 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -295.925089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.925089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.925089 (E_RNA) where: Base-Base interactions energy: -198.503 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.285 local terms energy: -97.136931 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -24.055 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -306.246357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.246357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.246357 (E_RNA) where: Base-Base interactions energy: -215.727 where: short stacking energy: -98.059 Base-Backbone interact. energy: -0.351 local terms energy: -90.168376 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -22.270 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: 81 Temperature: 1.150000 Total energy: -257.297917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.297917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.297917 (E_RNA) where: Base-Base interactions energy: -171.361 where: short stacking energy: -78.288 Base-Backbone interact. energy: -0.703 local terms energy: -85.233919 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -14.288 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: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -262.968095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.968095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.968095 (E_RNA) where: Base-Base interactions energy: -171.765 where: short stacking energy: -74.235 Base-Backbone interact. energy: -0.006 local terms energy: -91.197126 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -20.126 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -177.229520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.229520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.229520 (E_RNA) where: Base-Base interactions energy: -104.582 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.137 local terms energy: -72.509739 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -12.955 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: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -119.827775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.827775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.827775 (E_RNA) where: Base-Base interactions energy: -51.317 where: short stacking energy: -38.008 Base-Backbone interact. energy: 0.266 local terms energy: -68.776799 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -7.269 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: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -104.905316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.905316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.905316 (E_RNA) where: Base-Base interactions energy: -47.520 where: short stacking energy: -40.352 Base-Backbone interact. energy: -1.575 local terms energy: -55.810914 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -1.101 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -337.638741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.638741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.638741 (E_RNA) where: Base-Base interactions energy: -224.846 where: short stacking energy: -106.550 Base-Backbone interact. energy: -0.100 local terms energy: -112.692566 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -29.523 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -344.845105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.845105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.845105 (E_RNA) where: Base-Base interactions energy: -228.157 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.617 local terms energy: -116.071362 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -31.406 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -308.607650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.607650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.607650 (E_RNA) where: Base-Base interactions energy: -210.334 where: short stacking energy: -97.983 Base-Backbone interact. energy: -2.009 local terms energy: -96.265335 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -27.208 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: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -282.756362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.756362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.756362 (E_RNA) where: Base-Base interactions energy: -187.576 where: short stacking energy: -86.360 Base-Backbone interact. energy: -0.057 local terms energy: -95.123383 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -19.743 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -293.987202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.987202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.987202 (E_RNA) where: Base-Base interactions energy: -201.290 where: short stacking energy: -92.600 Base-Backbone interact. energy: -0.033 local terms energy: -92.664919 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -20.983 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: 82 Temperature: 1.150000 Total energy: -270.954251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.954251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.954251 (E_RNA) where: Base-Base interactions energy: -179.542 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.110 local terms energy: -91.302144 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -20.326 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -274.228579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.228579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.228579 (E_RNA) where: Base-Base interactions energy: -187.732 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.246 local terms energy: -86.250920 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -23.932 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: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -190.149212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.149212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.149212 (E_RNA) where: Base-Base interactions energy: -103.211 where: short stacking energy: -58.666 Base-Backbone interact. energy: -0.567 local terms energy: -86.371774 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -13.729 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -113.315491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.315491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.315491 (E_RNA) where: Base-Base interactions energy: -48.964 where: short stacking energy: -17.769 Base-Backbone interact. energy: 0.044 local terms energy: -64.395272 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: 3.563 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -107.157964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.157964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.157964 (E_RNA) where: Base-Base interactions energy: -45.725 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.054 local terms energy: -61.379010 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -7.481 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: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -345.579224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.579224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.579224 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -97.246 Base-Backbone interact. energy: -0.592 local terms energy: -113.459458 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -28.300 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -350.282272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.282272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.282272 (E_RNA) where: Base-Base interactions energy: -234.591 where: short stacking energy: -104.551 Base-Backbone interact. energy: -0.792 local terms energy: -114.899397 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -31.649 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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -310.356348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.356348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.356348 (E_RNA) where: Base-Base interactions energy: -204.100 where: short stacking energy: -93.087 Base-Backbone interact. energy: -0.431 local terms energy: -105.824756 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -23.549 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -280.768754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.768754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.768754 (E_RNA) where: Base-Base interactions energy: -188.129 where: short stacking energy: -91.338 Base-Backbone interact. energy: -0.669 local terms energy: -91.971040 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -20.886 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: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -283.705575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.705575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.705575 (E_RNA) where: Base-Base interactions energy: -195.035 where: short stacking energy: -79.503 Base-Backbone interact. energy: -0.040 local terms energy: -88.630893 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -19.254 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -271.308951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.308951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.308951 (E_RNA) where: Base-Base interactions energy: -185.294 where: short stacking energy: -87.945 Base-Backbone interact. energy: 1.204 local terms energy: -87.218590 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -19.485 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -254.698306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.698306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.698306 (E_RNA) where: Base-Base interactions energy: -160.254 where: short stacking energy: -72.337 Base-Backbone interact. energy: 0.232 local terms energy: -94.676416 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -13.851 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -143.508927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.508927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.508927 (E_RNA) where: Base-Base interactions energy: -73.889 where: short stacking energy: -45.952 Base-Backbone interact. energy: 0.653 local terms energy: -70.273108 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -5.351 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -180.137040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.137040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.137040 (E_RNA) where: Base-Base interactions energy: -106.174 where: short stacking energy: -61.917 Base-Backbone interact. energy: 0.252 local terms energy: -74.215141 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -9.160 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -122.136137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.136137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.136137 (E_RNA) where: Base-Base interactions energy: -59.342 where: short stacking energy: -34.321 Base-Backbone interact. energy: 0.265 local terms energy: -63.058820 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -4.567 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -346.853005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.853005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.853005 (E_RNA) where: Base-Base interactions energy: -229.092 where: short stacking energy: -110.973 Base-Backbone interact. energy: 0.346 local terms energy: -118.106970 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -34.345 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: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -335.697005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.697005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.697005 (E_RNA) where: Base-Base interactions energy: -225.036 where: short stacking energy: -101.288 Base-Backbone interact. energy: 0.101 local terms energy: -110.762179 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -31.804 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -305.493627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.493627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.493627 (E_RNA) where: Base-Base interactions energy: -217.215 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.336 local terms energy: -87.942687 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -23.611 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -303.173804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.173804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.173804 (E_RNA) where: Base-Base interactions energy: -201.963 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.035 local terms energy: -101.175048 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -22.765 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -298.082978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.082978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.082978 (E_RNA) where: Base-Base interactions energy: -195.921 where: short stacking energy: -91.304 Base-Backbone interact. energy: -1.414 local terms energy: -100.747654 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -18.579 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: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -273.324723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.324723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.324723 (E_RNA) where: Base-Base interactions energy: -172.934 where: short stacking energy: -83.252 Base-Backbone interact. energy: -0.005 local terms energy: -100.385546 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -23.336 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -256.425580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.425580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.425580 (E_RNA) where: Base-Base interactions energy: -168.872 where: short stacking energy: -78.266 Base-Backbone interact. energy: -0.127 local terms energy: -87.426700 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -19.028 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: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -137.041701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.041701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.041701 (E_RNA) where: Base-Base interactions energy: -67.828 where: short stacking energy: -49.058 Base-Backbone interact. energy: -0.574 local terms energy: -68.639183 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -9.735 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: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -122.815796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.815796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.815796 (E_RNA) where: Base-Base interactions energy: -60.176 where: short stacking energy: -45.259 Base-Backbone interact. energy: 0.191 local terms energy: -62.831175 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -0.907 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -94.560387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.560387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.560387 (E_RNA) where: Base-Base interactions energy: -32.792 where: short stacking energy: -32.599 Base-Backbone interact. energy: -0.854 local terms energy: -60.913901 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: 3.736 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: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -352.272672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.272672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.272672 (E_RNA) where: Base-Base interactions energy: -234.592 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.001 local terms energy: -117.680086 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -30.643 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -310.753518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.753518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.753518 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.310 local terms energy: -102.102371 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -21.840 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: 85 Temperature: 1.000000 Total energy: -338.614189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.614189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.614189 (E_RNA) where: Base-Base interactions energy: -227.664 where: short stacking energy: -104.285 Base-Backbone interact. energy: -0.008 local terms energy: -110.942120 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -31.791 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -313.102064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.102064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.102064 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -90.596 Base-Backbone interact. energy: -1.036 local terms energy: -101.159340 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -28.306 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: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -285.405197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.405197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.405197 (E_RNA) where: Base-Base interactions energy: -195.933 where: short stacking energy: -77.745 Base-Backbone interact. energy: -0.088 local terms energy: -89.383323 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -20.559 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: 85 Temperature: 1.150000 Total energy: -270.908062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.908062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.908062 (E_RNA) where: Base-Base interactions energy: -186.936 where: short stacking energy: -72.716 Base-Backbone interact. energy: 0.391 local terms energy: -84.363953 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -16.171 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: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -255.148431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.148431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.148431 (E_RNA) where: Base-Base interactions energy: -178.077 where: short stacking energy: -75.580 Base-Backbone interact. energy: -0.065 local terms energy: -77.006924 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -19.421 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -111.916484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.916484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.916484 (E_RNA) where: Base-Base interactions energy: -46.546 where: short stacking energy: -38.911 Base-Backbone interact. energy: -0.992 local terms energy: -64.378469 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -0.046 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: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -125.581005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.581005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.581005 (E_RNA) where: Base-Base interactions energy: -66.010 where: short stacking energy: -58.163 Base-Backbone interact. energy: 3.891 local terms energy: -63.462006 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -1.798 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -106.467716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.467716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.467716 (E_RNA) where: Base-Base interactions energy: -46.284 where: short stacking energy: -33.577 Base-Backbone interact. energy: 0.426 local terms energy: -60.609124 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -2.137 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -343.678777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.678777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.678777 (E_RNA) where: Base-Base interactions energy: -228.499 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.216 local terms energy: -114.962996 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -34.856 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -314.028332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.028332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.028332 (E_RNA) where: Base-Base interactions energy: -214.140 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.438 local terms energy: -99.450093 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -25.530 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: 86 Temperature: 1.000000 Total energy: -326.974778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.974778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.974778 (E_RNA) where: Base-Base interactions energy: -209.735 where: short stacking energy: -97.251 Base-Backbone interact. energy: -0.015 local terms energy: -117.224370 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -30.146 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -302.296304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.296304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.296304 (E_RNA) where: Base-Base interactions energy: -191.985 where: short stacking energy: -89.565 Base-Backbone interact. energy: -0.430 local terms energy: -109.881687 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -25.358 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -276.665516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.665516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.665516 (E_RNA) where: Base-Base interactions energy: -180.208 where: short stacking energy: -86.404 Base-Backbone interact. energy: -0.027 local terms energy: -96.429789 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -25.478 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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -288.612568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.612568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.612568 (E_RNA) where: Base-Base interactions energy: -192.542 where: short stacking energy: -89.030 Base-Backbone interact. energy: 2.384 local terms energy: -98.455106 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -23.237 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -254.673582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.673582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.673582 (E_RNA) where: Base-Base interactions energy: -170.911 where: short stacking energy: -81.172 Base-Backbone interact. energy: -0.745 local terms energy: -83.017293 where: bonds (distance) C4'-P energy: -9.198 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -22.120 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: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -132.398574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.398574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.398574 (E_RNA) where: Base-Base interactions energy: -67.324 where: short stacking energy: -49.227 Base-Backbone interact. energy: 0.151 local terms energy: -65.226263 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -1.064 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -109.400772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.400772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.400772 (E_RNA) where: Base-Base interactions energy: -44.442 where: short stacking energy: -40.675 Base-Backbone interact. energy: 0.279 local terms energy: -65.238049 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -0.961 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -102.215521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.215521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.215521 (E_RNA) where: Base-Base interactions energy: -37.323 where: short stacking energy: -34.858 Base-Backbone interact. energy: -1.298 local terms energy: -63.594812 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -6.633 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -349.397267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.397267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.397267 (E_RNA) where: Base-Base interactions energy: -236.810 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.596 local terms energy: -111.990637 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -30.774 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -339.170847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.170847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.170847 (E_RNA) where: Base-Base interactions energy: -227.339 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.598 local terms energy: -111.233781 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -29.472 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -307.792644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.792644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.792644 (E_RNA) where: Base-Base interactions energy: -206.897 where: short stacking energy: -76.626 Base-Backbone interact. energy: -0.910 local terms energy: -99.986297 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -22.305 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -298.036874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.036874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.036874 (E_RNA) where: Base-Base interactions energy: -201.447 where: short stacking energy: -82.255 Base-Backbone interact. energy: -0.973 local terms energy: -95.616937 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -18.983 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: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -285.548270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.548270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.548270 (E_RNA) where: Base-Base interactions energy: -191.850 where: short stacking energy: -91.604 Base-Backbone interact. energy: 0.923 local terms energy: -94.620635 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -26.470 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -297.155899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.155899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.155899 (E_RNA) where: Base-Base interactions energy: -200.490 where: short stacking energy: -84.327 Base-Backbone interact. energy: -0.089 local terms energy: -96.576836 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -21.648 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -263.314676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.314676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.314676 (E_RNA) where: Base-Base interactions energy: -173.596 where: short stacking energy: -66.057 Base-Backbone interact. energy: -0.361 local terms energy: -89.357703 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -14.183 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: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -117.711666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.711666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.711666 (E_RNA) where: Base-Base interactions energy: -56.320 where: short stacking energy: -49.847 Base-Backbone interact. energy: 0.063 local terms energy: -61.455101 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -4.487 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: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -112.710782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.710782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.710782 (E_RNA) where: Base-Base interactions energy: -39.040 where: short stacking energy: -25.818 Base-Backbone interact. energy: -0.229 local terms energy: -73.442461 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -2.604 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -112.948221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.948221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.948221 (E_RNA) where: Base-Base interactions energy: -48.193 where: short stacking energy: -36.077 Base-Backbone interact. energy: -0.266 local terms energy: -64.489175 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: 0.828 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: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -338.831919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.831919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.831919 (E_RNA) where: Base-Base interactions energy: -232.516 where: short stacking energy: -96.584 Base-Backbone interact. energy: -0.007 local terms energy: -106.309018 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -29.044 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: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -343.198749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.198749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.198749 (E_RNA) where: Base-Base interactions energy: -236.961 where: short stacking energy: -107.455 Base-Backbone interact. energy: -0.004 local terms energy: -106.234253 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -32.381 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -306.252230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.252230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.252230 (E_RNA) where: Base-Base interactions energy: -201.186 where: short stacking energy: -77.713 Base-Backbone interact. energy: -1.262 local terms energy: -103.804415 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -21.190 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: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -300.563746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.563746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.563746 (E_RNA) where: Base-Base interactions energy: -194.496 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.301 local terms energy: -105.767346 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -27.412 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -283.537668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.537668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.537668 (E_RNA) where: Base-Base interactions energy: -187.996 where: short stacking energy: -94.179 Base-Backbone interact. energy: -0.133 local terms energy: -95.408505 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -22.937 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -282.289089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.289089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.289089 (E_RNA) where: Base-Base interactions energy: -193.739 where: short stacking energy: -91.306 Base-Backbone interact. energy: -0.196 local terms energy: -88.354273 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -24.122 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -272.102650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.102650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.102650 (E_RNA) where: Base-Base interactions energy: -178.403 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.145 local terms energy: -93.554686 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -22.004 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: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -126.438894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.438894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.438894 (E_RNA) where: Base-Base interactions energy: -53.634 where: short stacking energy: -53.344 Base-Backbone interact. energy: -0.112 local terms energy: -72.693015 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -11.230 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -10.716 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -112.171644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.171644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.171644 (E_RNA) where: Base-Base interactions energy: -60.624 where: short stacking energy: -45.768 Base-Backbone interact. energy: 1.988 local terms energy: -53.535708 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -2.566 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -105.854883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.854883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.854883 (E_RNA) where: Base-Base interactions energy: -40.832 where: short stacking energy: -38.138 Base-Backbone interact. energy: 1.055 local terms energy: -66.077439 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -0.866 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: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -343.890289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.890289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.890289 (E_RNA) where: Base-Base interactions energy: -226.105 where: short stacking energy: -108.095 Base-Backbone interact. energy: -0.004 local terms energy: -117.781343 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -32.966 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: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -357.089678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.089678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.089678 (E_RNA) where: Base-Base interactions energy: -233.410 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.228 local terms energy: -123.451293 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -36.303 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -296.592003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.592003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.592003 (E_RNA) where: Base-Base interactions energy: -196.622 where: short stacking energy: -86.255 Base-Backbone interact. energy: -1.365 local terms energy: -98.605036 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -22.648 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -298.793315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.793315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.793315 (E_RNA) where: Base-Base interactions energy: -207.877 where: short stacking energy: -98.660 Base-Backbone interact. energy: -1.057 local terms energy: -89.859313 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -24.096 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: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -269.755859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.755859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.755859 (E_RNA) where: Base-Base interactions energy: -185.596 where: short stacking energy: -88.226 Base-Backbone interact. energy: -0.111 local terms energy: -84.048268 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -22.037 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: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -265.050792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.050792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.050792 (E_RNA) where: Base-Base interactions energy: -175.365 where: short stacking energy: -76.645 Base-Backbone interact. energy: -0.145 local terms energy: -89.541034 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -19.583 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: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -236.187150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.187150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.187150 (E_RNA) where: Base-Base interactions energy: -150.241 where: short stacking energy: -79.825 Base-Backbone interact. energy: -0.064 local terms energy: -85.882428 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -20.717 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: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -116.900985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.900985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.900985 (E_RNA) where: Base-Base interactions energy: -50.197 where: short stacking energy: -50.197 Base-Backbone interact. energy: -0.140 local terms energy: -66.564566 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -11.218 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -109.953648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.953648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.953648 (E_RNA) where: Base-Base interactions energy: -43.947 where: short stacking energy: -43.947 Base-Backbone interact. energy: -0.106 local terms energy: -65.900807 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -5.413 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -102.074036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.074036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.074036 (E_RNA) where: Base-Base interactions energy: -37.407 where: short stacking energy: -30.379 Base-Backbone interact. energy: -0.242 local terms energy: -64.424927 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -3.265 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: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -352.191878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.191878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.191878 (E_RNA) where: Base-Base interactions energy: -239.994 where: short stacking energy: -114.717 Base-Backbone interact. energy: -0.030 local terms energy: -112.167701 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -35.653 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -320.001573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.001573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.001573 (E_RNA) where: Base-Base interactions energy: -225.853 where: short stacking energy: -87.584 Base-Backbone interact. energy: 0.094 local terms energy: -94.243260 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -24.671 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -310.463455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.463455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.463455 (E_RNA) where: Base-Base interactions energy: -207.024 where: short stacking energy: -91.284 Base-Backbone interact. energy: -2.454 local terms energy: -100.985488 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -27.852 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: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -281.376649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.376649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.376649 (E_RNA) where: Base-Base interactions energy: -187.161 where: short stacking energy: -76.072 Base-Backbone interact. energy: -0.147 local terms energy: -94.068712 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -17.396 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: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -293.584556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.584556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.584556 (E_RNA) where: Base-Base interactions energy: -197.583 where: short stacking energy: -86.947 Base-Backbone interact. energy: 0.558 local terms energy: -96.559305 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -22.925 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: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -258.441552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.441552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.441552 (E_RNA) where: Base-Base interactions energy: -174.020 where: short stacking energy: -80.634 Base-Backbone interact. energy: 3.328 local terms energy: -87.748648 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -12.946 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: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -217.037057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.037057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.037057 (E_RNA) where: Base-Base interactions energy: -127.552 where: short stacking energy: -71.125 Base-Backbone interact. energy: -0.683 local terms energy: -88.801973 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -24.146 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: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -120.152423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.152423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.152423 (E_RNA) where: Base-Base interactions energy: -51.408 where: short stacking energy: -46.789 Base-Backbone interact. energy: 0.496 local terms energy: -69.240261 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -3.152 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: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -104.643595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.643595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.643595 (E_RNA) where: Base-Base interactions energy: -38.864 where: short stacking energy: -38.864 Base-Backbone interact. energy: 0.870 local terms energy: -66.649968 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -1.794 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: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -103.464455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.464455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.464455 (E_RNA) where: Base-Base interactions energy: -27.029 where: short stacking energy: -22.241 Base-Backbone interact. energy: -0.306 local terms energy: -76.129323 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -0.825 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: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -348.557465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.557465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.557465 (E_RNA) where: Base-Base interactions energy: -230.686 where: short stacking energy: -103.812 Base-Backbone interact. energy: -0.144 local terms energy: -117.727648 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.533 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: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -337.471133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.471133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.471133 (E_RNA) where: Base-Base interactions energy: -228.804 where: short stacking energy: -92.402 Base-Backbone interact. energy: -0.006 local terms energy: -108.661216 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -30.175 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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -306.240981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.240981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.240981 (E_RNA) where: Base-Base interactions energy: -195.986 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.524 local terms energy: -109.731266 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -28.646 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: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -279.760159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.760159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.760159 (E_RNA) where: Base-Base interactions energy: -189.080 where: short stacking energy: -79.177 Base-Backbone interact. energy: -0.990 local terms energy: -89.690052 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -16.126 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -292.430026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.430026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.430026 (E_RNA) where: Base-Base interactions energy: -196.488 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.184 local terms energy: -95.757397 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -20.621 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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -231.688914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.688914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.688914 (E_RNA) where: Base-Base interactions energy: -147.613 where: short stacking energy: -63.643 Base-Backbone interact. energy: -0.452 local terms energy: -83.624310 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -15.513 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -242.764587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.764587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.764587 (E_RNA) where: Base-Base interactions energy: -152.022 where: short stacking energy: -64.102 Base-Backbone interact. energy: 0.096 local terms energy: -90.838173 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -19.723 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: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -121.477956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.477956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.477956 (E_RNA) where: Base-Base interactions energy: -52.472 where: short stacking energy: -43.588 Base-Backbone interact. energy: 1.588 local terms energy: -70.593984 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -6.500 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: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -107.577967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.577967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.577967 (E_RNA) where: Base-Base interactions energy: -41.855 where: short stacking energy: -32.950 Base-Backbone interact. energy: 1.989 local terms energy: -67.711634 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -2.520 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: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -108.589715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.589715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.589715 (E_RNA) where: Base-Base interactions energy: -51.086 where: short stacking energy: -46.652 Base-Backbone interact. energy: -0.226 local terms energy: -57.278645 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: 0.738 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -341.149432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.149432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.149432 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -107.252 Base-Backbone interact. energy: -0.003 local terms energy: -104.430432 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -29.763 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -340.429104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.429104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429104 (E_RNA) where: Base-Base interactions energy: -231.016 where: short stacking energy: -104.905 Base-Backbone interact. energy: -0.417 local terms energy: -108.995688 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -29.734 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: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -303.098043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.098043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.098043 (E_RNA) where: Base-Base interactions energy: -198.883 where: short stacking energy: -107.001 Base-Backbone interact. energy: -0.036 local terms energy: -104.179260 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -28.358 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -311.210923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.210923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.210923 (E_RNA) where: Base-Base interactions energy: -214.294 where: short stacking energy: -103.233 Base-Backbone interact. energy: -0.940 local terms energy: -95.976227 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -25.326 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: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -276.318137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.318137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.318137 (E_RNA) where: Base-Base interactions energy: -196.697 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.234 local terms energy: -79.386309 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -16.475 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -229.668855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.668855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.668855 (E_RNA) where: Base-Base interactions energy: -147.449 where: short stacking energy: -75.990 Base-Backbone interact. energy: -0.716 local terms energy: -81.504087 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -21.546 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -238.503745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.503745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.503745 (E_RNA) where: Base-Base interactions energy: -155.318 where: short stacking energy: -72.195 Base-Backbone interact. energy: 1.792 local terms energy: -84.977393 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -16.517 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -103.074414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.074414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.074414 (E_RNA) where: Base-Base interactions energy: -39.487 where: short stacking energy: -37.677 Base-Backbone interact. energy: 1.676 local terms energy: -65.263930 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -0.439 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -100.891128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.891128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.891128 (E_RNA) where: Base-Base interactions energy: -32.244 where: short stacking energy: -28.790 Base-Backbone interact. energy: -0.229 local terms energy: -68.417514 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -2.270 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -109.452597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.452597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.452597 (E_RNA) where: Base-Base interactions energy: -39.839 where: short stacking energy: -31.861 Base-Backbone interact. energy: -0.234 local terms energy: -69.379061 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -2.593 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: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -338.914894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.914894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.914894 (E_RNA) where: Base-Base interactions energy: -228.391 where: short stacking energy: -99.315 Base-Backbone interact. energy: -0.092 local terms energy: -110.431823 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -27.163 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: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -320.812837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.812837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.812837 (E_RNA) where: Base-Base interactions energy: -222.861 where: short stacking energy: -97.519 Base-Backbone interact. energy: -0.215 local terms energy: -97.736553 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -26.737 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: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -338.026510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.026510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.026510 (E_RNA) where: Base-Base interactions energy: -237.812 where: short stacking energy: -107.847 Base-Backbone interact. energy: -0.009 local terms energy: -100.205682 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -32.109 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -306.354120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.354120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.354120 (E_RNA) where: Base-Base interactions energy: -210.473 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.094 local terms energy: -95.786919 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -22.712 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -275.169594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.169594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.169594 (E_RNA) where: Base-Base interactions energy: -187.467 where: short stacking energy: -87.964 Base-Backbone interact. energy: 0.498 local terms energy: -88.200312 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -18.443 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: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -279.246058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.246058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.246058 (E_RNA) where: Base-Base interactions energy: -193.119 where: short stacking energy: -82.147 Base-Backbone interact. energy: -0.859 local terms energy: -85.267677 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -27.296 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -276.138229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.138229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.138229 (E_RNA) where: Base-Base interactions energy: -188.304 where: short stacking energy: -80.266 Base-Backbone interact. energy: -0.098 local terms energy: -87.735535 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -15.786 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: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -139.206546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.206546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.206546 (E_RNA) where: Base-Base interactions energy: -68.441 where: short stacking energy: -59.023 Base-Backbone interact. energy: -0.081 local terms energy: -70.683823 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -12.755 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: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -114.584488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.584488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.584488 (E_RNA) where: Base-Base interactions energy: -52.115 where: short stacking energy: -45.557 Base-Backbone interact. energy: -0.238 local terms energy: -62.231389 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -4.421 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: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -93.721689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.721689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.721689 (E_RNA) where: Base-Base interactions energy: -27.865 where: short stacking energy: -27.827 Base-Backbone interact. energy: 0.041 local terms energy: -65.897928 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -4.227 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: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -336.409360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.409360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.409360 (E_RNA) where: Base-Base interactions energy: -227.333 where: short stacking energy: -101.899 Base-Backbone interact. energy: -0.771 local terms energy: -108.306158 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -30.870 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -311.053745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.053745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.053745 (E_RNA) where: Base-Base interactions energy: -214.979 where: short stacking energy: -89.659 Base-Backbone interact. energy: -0.701 local terms energy: -95.373791 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -20.686 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: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -336.038549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.038549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.038549 (E_RNA) where: Base-Base interactions energy: -232.714 where: short stacking energy: -100.504 Base-Backbone interact. energy: -0.310 local terms energy: -103.014679 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -29.882 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: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -309.241045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.241045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.241045 (E_RNA) where: Base-Base interactions energy: -213.097 where: short stacking energy: -90.669 Base-Backbone interact. energy: -0.308 local terms energy: -95.835525 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -25.469 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -302.896084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.896084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.896084 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -94.852 Base-Backbone interact. energy: -0.166 local terms energy: -104.362642 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -24.939 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: 94 Temperature: 1.150000 Total energy: -271.719956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.719956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.719956 (E_RNA) where: Base-Base interactions energy: -172.158 where: short stacking energy: -82.052 Base-Backbone interact. energy: -0.014 local terms energy: -99.547285 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -21.135 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -278.514573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.514573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.514573 (E_RNA) where: Base-Base interactions energy: -185.500 where: short stacking energy: -87.666 Base-Backbone interact. energy: -0.341 local terms energy: -92.673337 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -25.998 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: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -125.340109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.340109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.340109 (E_RNA) where: Base-Base interactions energy: -54.027 where: short stacking energy: -40.691 Base-Backbone interact. energy: 0.694 local terms energy: -72.007348 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -2.077 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -112.393813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.393813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.393813 (E_RNA) where: Base-Base interactions energy: -37.754 where: short stacking energy: -37.754 Base-Backbone interact. energy: -0.051 local terms energy: -74.589060 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -9.713 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -101.569082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.569082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.569082 (E_RNA) where: Base-Base interactions energy: -37.064 where: short stacking energy: -32.021 Base-Backbone interact. energy: 1.497 local terms energy: -66.002284 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: 2.905 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: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -343.753405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.753405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.753405 (E_RNA) where: Base-Base interactions energy: -235.459 where: short stacking energy: -110.248 Base-Backbone interact. energy: -0.100 local terms energy: -108.195091 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -27.726 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -341.161152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.161152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.161152 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -102.079 Base-Backbone interact. energy: 0.114 local terms energy: -109.342335 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -29.008 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -304.976887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.976887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.976887 (E_RNA) where: Base-Base interactions energy: -218.845 where: short stacking energy: -89.792 Base-Backbone interact. energy: 0.484 local terms energy: -86.615983 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -19.129 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -326.616262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.616262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.616262 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.035 local terms energy: -99.351153 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -24.280 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -291.324912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.324912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.324912 (E_RNA) where: Base-Base interactions energy: -194.685 where: short stacking energy: -85.593 Base-Backbone interact. energy: 0.266 local terms energy: -96.905912 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -26.910 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: 95 Temperature: 1.150000 Total energy: -281.396563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.396563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.396563 (E_RNA) where: Base-Base interactions energy: -188.194 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.093 local terms energy: -93.109612 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -25.765 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: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -268.407340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.407340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.407340 (E_RNA) where: Base-Base interactions energy: -168.122 where: short stacking energy: -81.015 Base-Backbone interact. energy: -0.875 local terms energy: -99.409962 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -24.744 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: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -129.456317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.456317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.456317 (E_RNA) where: Base-Base interactions energy: -52.469 where: short stacking energy: -41.145 Base-Backbone interact. energy: -0.022 local terms energy: -76.965197 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -10.188 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: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -113.335756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.335756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.335756 (E_RNA) where: Base-Base interactions energy: -48.848 where: short stacking energy: -42.358 Base-Backbone interact. energy: -0.350 local terms energy: -64.137491 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -1.774 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: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -109.737380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.737380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.737380 (E_RNA) where: Base-Base interactions energy: -45.889 where: short stacking energy: -34.442 Base-Backbone interact. energy: 0.010 local terms energy: -63.858389 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -1.115 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: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -339.714514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.714514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.714514 (E_RNA) where: Base-Base interactions energy: -239.309 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.332 local terms energy: -100.073786 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -27.334 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -338.299529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.299529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.299529 (E_RNA) where: Base-Base interactions energy: -228.392 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.025 local terms energy: -109.882833 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -26.242 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: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -319.136472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.136472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.136472 (E_RNA) where: Base-Base interactions energy: -218.328 where: short stacking energy: -90.008 Base-Backbone interact. energy: -0.400 local terms energy: -100.408047 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -25.615 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: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -301.474454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.474454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.474454 (E_RNA) where: Base-Base interactions energy: -207.954 where: short stacking energy: -77.013 Base-Backbone interact. energy: -0.580 local terms energy: -92.940482 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -19.864 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: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -299.316724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.316724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.316724 (E_RNA) where: Base-Base interactions energy: -202.835 where: short stacking energy: -89.993 Base-Backbone interact. energy: 0.186 local terms energy: -96.668021 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -27.950 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: 96 Temperature: 1.150000 Total energy: -273.567157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.567157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.567157 (E_RNA) where: Base-Base interactions energy: -179.020 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.279 local terms energy: -94.268602 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -25.077 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: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -277.955315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.955315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.955315 (E_RNA) where: Base-Base interactions energy: -188.423 where: short stacking energy: -92.968 Base-Backbone interact. energy: -0.711 local terms energy: -88.821555 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -23.606 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: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -133.661809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.661809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.661809 (E_RNA) where: Base-Base interactions energy: -61.526 where: short stacking energy: -58.900 Base-Backbone interact. energy: -0.131 local terms energy: -72.004786 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -10.058 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -102.880994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.880994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.880994 (E_RNA) where: Base-Base interactions energy: -33.568 where: short stacking energy: -33.568 Base-Backbone interact. energy: -0.199 local terms energy: -69.114750 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -4.364 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -105.321673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.321673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.321673 (E_RNA) where: Base-Base interactions energy: -40.805 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.457 local terms energy: -64.059973 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: 0.170 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -331.399289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.399289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.399289 (E_RNA) where: Base-Base interactions energy: -227.995 where: short stacking energy: -95.396 Base-Backbone interact. energy: -0.024 local terms energy: -103.380310 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -23.827 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -339.890385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.890385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.890385 (E_RNA) where: Base-Base interactions energy: -231.603 where: short stacking energy: -104.323 Base-Backbone interact. energy: -0.226 local terms energy: -108.060689 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -27.611 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: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -312.643697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.643697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.643697 (E_RNA) where: Base-Base interactions energy: -210.317 where: short stacking energy: -98.423 Base-Backbone interact. energy: -1.465 local terms energy: -100.861408 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -22.774 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: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -306.501114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.501114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.501114 (E_RNA) where: Base-Base interactions energy: -215.777 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.139 local terms energy: -90.585452 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -10.065 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -25.490 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -303.217973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.217973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.217973 (E_RNA) where: Base-Base interactions energy: -210.313 where: short stacking energy: -83.423 Base-Backbone interact. energy: 1.393 local terms energy: -94.298490 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -21.636 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: 97 Temperature: 1.150000 Total energy: -271.411936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.411936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.411936 (E_RNA) where: Base-Base interactions energy: -179.937 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.079 local terms energy: -91.395934 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -17.806 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -289.778968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.778968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.778968 (E_RNA) where: Base-Base interactions energy: -206.582 where: short stacking energy: -86.089 Base-Backbone interact. energy: -0.250 local terms energy: -82.947418 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -23.224 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -106.126682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.126682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.126682 (E_RNA) where: Base-Base interactions energy: -38.136 where: short stacking energy: -32.944 Base-Backbone interact. energy: -0.207 local terms energy: -67.783660 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: 0.106 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -121.874574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.874574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.874574 (E_RNA) where: Base-Base interactions energy: -50.767 where: short stacking energy: -30.287 Base-Backbone interact. energy: 0.482 local terms energy: -71.589479 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -2.375 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -104.606075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.606075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.606075 (E_RNA) where: Base-Base interactions energy: -47.655 where: short stacking energy: -29.037 Base-Backbone interact. energy: -0.303 local terms energy: -56.648091 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -0.758 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -357.855231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.855231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.855231 (E_RNA) where: Base-Base interactions energy: -241.395 where: short stacking energy: -110.380 Base-Backbone interact. energy: -0.457 local terms energy: -116.002956 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -34.125 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -321.723246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.723246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.723246 (E_RNA) where: Base-Base interactions energy: -215.198 where: short stacking energy: -92.568 Base-Backbone interact. energy: -0.178 local terms energy: -106.347182 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -25.122 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -318.488384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.488384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.488384 (E_RNA) where: Base-Base interactions energy: -219.111 where: short stacking energy: -105.388 Base-Backbone interact. energy: -0.343 local terms energy: -99.034941 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -28.736 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: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -292.633906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.633906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.633906 (E_RNA) where: Base-Base interactions energy: -199.487 where: short stacking energy: -83.316 Base-Backbone interact. energy: -0.217 local terms energy: -92.930220 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -20.926 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: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -297.206638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.206638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.206638 (E_RNA) where: Base-Base interactions energy: -198.198 where: short stacking energy: -94.459 Base-Backbone interact. energy: -0.657 local terms energy: -98.351027 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -25.023 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: 98 Temperature: 1.150000 Total energy: -293.181602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.181602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.181602 (E_RNA) where: Base-Base interactions energy: -191.591 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.224 local terms energy: -101.366859 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -26.698 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: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -263.073628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.073628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.073628 (E_RNA) where: Base-Base interactions energy: -180.078 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.215 local terms energy: -82.780272 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -16.270 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -119.846470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.846470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.846470 (E_RNA) where: Base-Base interactions energy: -53.212 where: short stacking energy: -38.502 Base-Backbone interact. energy: -0.195 local terms energy: -66.439601 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -2.689 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: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -116.205037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.205037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.205037 (E_RNA) where: Base-Base interactions energy: -41.424 where: short stacking energy: -37.610 Base-Backbone interact. energy: -0.631 local terms energy: -74.150192 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: 0.232 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -113.731181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.731181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.731181 (E_RNA) where: Base-Base interactions energy: -41.178 where: short stacking energy: -38.813 Base-Backbone interact. energy: 0.123 local terms energy: -72.676604 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -6.251 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -350.647587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.647587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.647587 (E_RNA) where: Base-Base interactions energy: -229.135 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.022 local terms energy: -121.490546 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -31.615 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -323.181048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.181048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.181048 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -99.802 Base-Backbone interact. energy: -0.808 local terms energy: -111.677065 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -26.486 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: 99 Temperature: 1.000000 Total energy: -326.767106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.767106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.767106 (E_RNA) where: Base-Base interactions energy: -218.394 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.176 local terms energy: -108.197418 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -31.160 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: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -300.610986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.610986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.610986 (E_RNA) where: Base-Base interactions energy: -192.524 where: short stacking energy: -82.046 Base-Backbone interact. energy: -1.016 local terms energy: -107.070949 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -26.317 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: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -292.481697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.481697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.481697 (E_RNA) where: Base-Base interactions energy: -205.900 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.652 local terms energy: -85.929474 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -27.639 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -256.520328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.520328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.520328 (E_RNA) where: Base-Base interactions energy: -167.045 where: short stacking energy: -78.478 Base-Backbone interact. energy: 0.328 local terms energy: -89.804024 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -20.076 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -277.059676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.059676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.059676 (E_RNA) where: Base-Base interactions energy: -176.242 where: short stacking energy: -78.604 Base-Backbone interact. energy: -0.202 local terms energy: -100.615221 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -23.736 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: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -111.257246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.257246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.257246 (E_RNA) where: Base-Base interactions energy: -45.759 where: short stacking energy: -39.952 Base-Backbone interact. energy: 0.593 local terms energy: -66.090915 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -0.698 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -109.855418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.855418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.855418 (E_RNA) where: Base-Base interactions energy: -46.007 where: short stacking energy: -45.581 Base-Backbone interact. energy: 5.412 local terms energy: -69.260639 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -9.689 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -111.490035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.490035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.490035 (E_RNA) where: Base-Base interactions energy: -46.803 where: short stacking energy: -34.110 Base-Backbone interact. energy: -1.273 local terms energy: -63.413937 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -3.749 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -333.604973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.604973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.604973 (E_RNA) where: Base-Base interactions energy: -228.312 where: short stacking energy: -100.432 Base-Backbone interact. energy: -0.015 local terms energy: -105.277559 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -26.611 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -346.093128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.093128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.093128 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.001 local terms energy: -107.433580 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -34.187 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -310.051176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.051176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.051176 (E_RNA) where: Base-Base interactions energy: -213.866 where: short stacking energy: -92.347 Base-Backbone interact. energy: -0.044 local terms energy: -96.141523 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -25.939 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: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -318.721919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.721919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.721919 (E_RNA) where: Base-Base interactions energy: -219.334 where: short stacking energy: -103.521 Base-Backbone interact. energy: -0.008 local terms energy: -99.380007 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -28.894 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: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -289.244187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.244187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.244187 (E_RNA) where: Base-Base interactions energy: -192.070 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.219 local terms energy: -96.954874 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -24.955 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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -254.489870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.489870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.489870 (E_RNA) where: Base-Base interactions energy: -165.677 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.070 local terms energy: -88.742430 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -23.183 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -261.707324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.707324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.707324 (E_RNA) where: Base-Base interactions energy: -167.939 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.117 local terms energy: -93.651286 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -21.207 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: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -126.029285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.029285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.029285 (E_RNA) where: Base-Base interactions energy: -47.004 where: short stacking energy: -37.207 Base-Backbone interact. energy: -0.302 local terms energy: -78.723945 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -7.314 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: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -113.053238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.053238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.053238 (E_RNA) where: Base-Base interactions energy: -39.173 where: short stacking energy: -37.964 Base-Backbone interact. energy: -0.435 local terms energy: -73.445817 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -2.729 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: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -104.396164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.396164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.396164 (E_RNA) where: Base-Base interactions energy: -41.755 where: short stacking energy: -40.933 Base-Backbone interact. energy: -0.223 local terms energy: -62.417724 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -1.848 tors. eta vs tors. theta energy: -7.682 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: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -324.407061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.407061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.407061 (E_RNA) where: Base-Base interactions energy: -224.372 where: short stacking energy: -97.881 Base-Backbone interact. energy: 0.440 local terms energy: -100.475043 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -27.454 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: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -342.717927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.717927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.717927 (E_RNA) where: Base-Base interactions energy: -227.623 where: short stacking energy: -104.019 Base-Backbone interact. energy: -0.003 local terms energy: -115.091122 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -30.761 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -300.918224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.918224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.918224 (E_RNA) where: Base-Base interactions energy: -206.188 where: short stacking energy: -95.380 Base-Backbone interact. energy: 1.885 local terms energy: -96.614919 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -24.181 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -316.644841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.644841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.644841 (E_RNA) where: Base-Base interactions energy: -223.138 where: short stacking energy: -94.677 Base-Backbone interact. energy: -0.185 local terms energy: -93.321980 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -29.567 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: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -271.167954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.167954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.167954 (E_RNA) where: Base-Base interactions energy: -173.177 where: short stacking energy: -84.381 Base-Backbone interact. energy: 2.422 local terms energy: -100.412434 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -20.727 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -261.114061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.114061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.114061 (E_RNA) where: Base-Base interactions energy: -173.222 where: short stacking energy: -87.015 Base-Backbone interact. energy: -0.202 local terms energy: -87.690776 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -19.159 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -22.416 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -256.130476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.130476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.130476 (E_RNA) where: Base-Base interactions energy: -169.371 where: short stacking energy: -75.657 Base-Backbone interact. energy: -1.013 local terms energy: -85.745929 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -15.154 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -119.199039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.199039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.199039 (E_RNA) where: Base-Base interactions energy: -48.718 where: short stacking energy: -48.718 Base-Backbone interact. energy: -0.211 local terms energy: -70.270346 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -10.565 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -118.315943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.315943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.315943 (E_RNA) where: Base-Base interactions energy: -55.216 where: short stacking energy: -49.054 Base-Backbone interact. energy: -0.550 local terms energy: -62.550540 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -5.455 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: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -96.386934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.386934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.386934 (E_RNA) where: Base-Base interactions energy: -37.278 where: short stacking energy: -29.941 Base-Backbone interact. energy: -0.300 local terms energy: -58.808849 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: 1.354 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: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -357.754264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.754264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.754264 (E_RNA) where: Base-Base interactions energy: -241.994 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.045 local terms energy: -115.715805 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -34.320 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -318.393999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.393999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.393999 (E_RNA) where: Base-Base interactions energy: -220.135 where: short stacking energy: -94.689 Base-Backbone interact. energy: -1.222 local terms energy: -97.036374 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -23.184 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: 102 Temperature: 1.000000 Total energy: -323.719941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.719941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.719941 (E_RNA) where: Base-Base interactions energy: -218.088 where: short stacking energy: -91.935 Base-Backbone interact. energy: -0.087 local terms energy: -105.545407 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -26.423 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -298.293202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.293202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.293202 (E_RNA) where: Base-Base interactions energy: -206.531 where: short stacking energy: -98.106 Base-Backbone interact. energy: -0.254 local terms energy: -91.508634 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -22.223 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: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -286.708300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.708300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.708300 (E_RNA) where: Base-Base interactions energy: -184.923 where: short stacking energy: -98.152 Base-Backbone interact. energy: -0.519 local terms energy: -101.266401 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -27.755 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: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -286.446521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.446521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.446521 (E_RNA) where: Base-Base interactions energy: -200.480 where: short stacking energy: -84.432 Base-Backbone interact. energy: -0.138 local terms energy: -85.828924 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -20.503 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -266.447925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.447925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.447925 (E_RNA) where: Base-Base interactions energy: -179.025 where: short stacking energy: -79.417 Base-Backbone interact. energy: -0.189 local terms energy: -87.234257 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -21.162 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: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -125.520092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.520092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.520092 (E_RNA) where: Base-Base interactions energy: -58.151 where: short stacking energy: -47.179 Base-Backbone interact. energy: -0.071 local terms energy: -67.297793 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -9.064 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -105.553604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.553604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.553604 (E_RNA) where: Base-Base interactions energy: -32.747 where: short stacking energy: -32.747 Base-Backbone interact. energy: -0.186 local terms energy: -72.620829 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -3.008 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -126.959081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.959081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.959081 (E_RNA) where: Base-Base interactions energy: -47.805 where: short stacking energy: -47.805 Base-Backbone interact. energy: 0.771 local terms energy: -79.924411 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -13.485 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -349.479376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.479376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.479376 (E_RNA) where: Base-Base interactions energy: -239.199 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.527 local terms energy: -109.752954 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -28.687 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -334.778867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.778867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.778867 (E_RNA) where: Base-Base interactions energy: -226.311 where: short stacking energy: -101.400 Base-Backbone interact. energy: -0.315 local terms energy: -108.152187 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -29.547 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -297.776420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.776420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.776420 (E_RNA) where: Base-Base interactions energy: -199.195 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.195 local terms energy: -98.386001 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -22.322 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: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -280.564147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.564147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.564147 (E_RNA) where: Base-Base interactions energy: -179.071 where: short stacking energy: -82.672 Base-Backbone interact. energy: -0.273 local terms energy: -101.219732 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -24.215 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -273.558448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.558448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.558448 (E_RNA) where: Base-Base interactions energy: -189.593 where: short stacking energy: -88.060 Base-Backbone interact. energy: -0.060 local terms energy: -83.905427 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -20.935 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: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -285.207650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.207650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.207650 (E_RNA) where: Base-Base interactions energy: -191.757 where: short stacking energy: -91.393 Base-Backbone interact. energy: -0.130 local terms energy: -93.320876 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -26.393 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -255.753165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.753165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.753165 (E_RNA) where: Base-Base interactions energy: -187.884 where: short stacking energy: -76.489 Base-Backbone interact. energy: -0.095 local terms energy: -67.773832 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -19.679 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: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -120.278980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.278980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.278980 (E_RNA) where: Base-Base interactions energy: -36.200 where: short stacking energy: -34.584 Base-Backbone interact. energy: -0.262 local terms energy: -83.816342 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -9.892 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: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -114.589003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.589003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.589003 (E_RNA) where: Base-Base interactions energy: -50.085 where: short stacking energy: -34.768 Base-Backbone interact. energy: -0.649 local terms energy: -63.854871 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: 0.841 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -109.883628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.883628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.883628 (E_RNA) where: Base-Base interactions energy: -36.053 where: short stacking energy: -22.269 Base-Backbone interact. energy: 0.086 local terms energy: -73.916037 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -3.333 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -350.540838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.540838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.540838 (E_RNA) where: Base-Base interactions energy: -234.423 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.540 local terms energy: -115.577670 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -34.364 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: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -322.748421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.748421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.748421 (E_RNA) where: Base-Base interactions energy: -223.177 where: short stacking energy: -90.358 Base-Backbone interact. energy: 0.142 local terms energy: -99.714023 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -24.869 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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -316.564822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.564822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.564822 (E_RNA) where: Base-Base interactions energy: -209.570 where: short stacking energy: -104.189 Base-Backbone interact. energy: -0.034 local terms energy: -106.960866 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -29.451 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -298.113075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.113075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.113075 (E_RNA) where: Base-Base interactions energy: -205.403 where: short stacking energy: -93.520 Base-Backbone interact. energy: -0.919 local terms energy: -91.790712 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -21.663 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: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -296.237298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.237298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.237298 (E_RNA) where: Base-Base interactions energy: -203.972 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.034 local terms energy: -92.230946 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -25.551 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -274.898280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.898280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.898280 (E_RNA) where: Base-Base interactions energy: -186.326 where: short stacking energy: -81.704 Base-Backbone interact. energy: -1.072 local terms energy: -87.501030 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -19.892 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -248.106411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.106411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.106411 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -76.173 Base-Backbone interact. energy: 1.810 local terms energy: -81.336300 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -11.972 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -122.901446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.901446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.901446 (E_RNA) where: Base-Base interactions energy: -51.625 where: short stacking energy: -36.019 Base-Backbone interact. energy: -0.414 local terms energy: -70.862789 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -4.534 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -111.785591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.785591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.785591 (E_RNA) where: Base-Base interactions energy: -45.747 where: short stacking energy: -45.005 Base-Backbone interact. energy: -0.404 local terms energy: -65.634419 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -2.716 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -106.049961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.049961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.049961 (E_RNA) where: Base-Base interactions energy: -44.463 where: short stacking energy: -35.691 Base-Backbone interact. energy: 1.692 local terms energy: -63.278466 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: 1.082 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: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -350.181416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.181416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.181416 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -105.492 Base-Backbone interact. energy: -0.745 local terms energy: -114.646722 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -32.631 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: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -324.401771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.401771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.401771 (E_RNA) where: Base-Base interactions energy: -216.395 where: short stacking energy: -97.083 Base-Backbone interact. energy: 1.183 local terms energy: -109.190101 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -28.152 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: 105 Temperature: 1.000000 Total energy: -330.909478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.909478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.909478 (E_RNA) where: Base-Base interactions energy: -220.996 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.082 local terms energy: -109.831232 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -27.792 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: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -318.661914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.661914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.661914 (E_RNA) where: Base-Base interactions energy: -222.643 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.165 local terms energy: -95.854436 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -25.020 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: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -302.359979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.359979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.359979 (E_RNA) where: Base-Base interactions energy: -201.900 where: short stacking energy: -103.255 Base-Backbone interact. energy: -0.087 local terms energy: -100.373244 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -28.668 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: 105 Temperature: 1.150000 Total energy: -231.895173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.895173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.895173 (E_RNA) where: Base-Base interactions energy: -147.488 where: short stacking energy: -67.108 Base-Backbone interact. energy: -0.689 local terms energy: -83.718910 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -15.617 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -287.190147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.190147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.190147 (E_RNA) where: Base-Base interactions energy: -196.627 where: short stacking energy: -84.596 Base-Backbone interact. energy: -0.038 local terms energy: -90.525143 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: -24.350 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: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -123.709886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.709886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.709886 (E_RNA) where: Base-Base interactions energy: -64.220 where: short stacking energy: -48.703 Base-Backbone interact. energy: -0.249 local terms energy: -59.240377 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: 1.654 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: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -117.783190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.783190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.783190 (E_RNA) where: Base-Base interactions energy: -48.564 where: short stacking energy: -45.299 Base-Backbone interact. energy: -0.305 local terms energy: -68.913857 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -9.477 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: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -126.771162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.771162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.771162 (E_RNA) where: Base-Base interactions energy: -68.400 where: short stacking energy: -53.334 Base-Backbone interact. energy: -0.201 local terms energy: -58.169964 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -4.046 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: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -347.828520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.828520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.828520 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -104.067 Base-Backbone interact. energy: -0.005 local terms energy: -116.705513 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -33.964 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -326.016648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.016648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.016648 (E_RNA) where: Base-Base interactions energy: -218.178 where: short stacking energy: -93.693 Base-Backbone interact. energy: -0.298 local terms energy: -107.540818 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -29.789 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: 106 Temperature: 1.000000 Total energy: -317.769506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.769506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.769506 (E_RNA) where: Base-Base interactions energy: -216.312 where: short stacking energy: -96.183 Base-Backbone interact. energy: -0.877 local terms energy: -100.580135 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -26.970 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: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -306.958970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.958970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.958970 (E_RNA) where: Base-Base interactions energy: -205.982 where: short stacking energy: -87.246 Base-Backbone interact. energy: -0.126 local terms energy: -100.851472 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -25.004 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: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -279.329938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.329938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.329938 (E_RNA) where: Base-Base interactions energy: -183.260 where: short stacking energy: -73.191 Base-Backbone interact. energy: -0.630 local terms energy: -95.440005 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -17.712 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: 106 Temperature: 1.150000 Total energy: -260.214479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.214479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.214479 (E_RNA) where: Base-Base interactions energy: -177.283 where: short stacking energy: -77.569 Base-Backbone interact. energy: -1.244 local terms energy: -81.687885 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -12.743 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: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -258.303429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.303429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.303429 (E_RNA) where: Base-Base interactions energy: -171.979 where: short stacking energy: -74.563 Base-Backbone interact. energy: -0.199 local terms energy: -86.125230 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -21.663 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: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -115.072959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.072959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.072959 (E_RNA) where: Base-Base interactions energy: -52.867 where: short stacking energy: -50.836 Base-Backbone interact. energy: -0.032 local terms energy: -62.174172 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -6.372 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -110.629987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.629987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.629987 (E_RNA) where: Base-Base interactions energy: -45.562 where: short stacking energy: -32.937 Base-Backbone interact. energy: -0.468 local terms energy: -64.600338 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -0.370 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: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -105.665919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.665919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.665919 (E_RNA) where: Base-Base interactions energy: -40.696 where: short stacking energy: -32.109 Base-Backbone interact. energy: -1.093 local terms energy: -63.876589 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -3.358 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: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -355.643252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.643252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.643252 (E_RNA) where: Base-Base interactions energy: -245.492 where: short stacking energy: -107.963 Base-Backbone interact. energy: -0.150 local terms energy: -110.000595 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -32.690 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: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -321.288969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.288969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.288969 (E_RNA) where: Base-Base interactions energy: -216.045 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.065 local terms energy: -105.178660 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -32.677 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: 107 Temperature: 1.000000 Total energy: -324.509529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.509529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.509529 (E_RNA) where: Base-Base interactions energy: -222.516 where: short stacking energy: -94.505 Base-Backbone interact. energy: -0.093 local terms energy: -101.901079 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -30.738 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: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -302.902457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.902457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.902457 (E_RNA) where: Base-Base interactions energy: -207.992 where: short stacking energy: -92.837 Base-Backbone interact. energy: -0.141 local terms energy: -94.769596 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -19.514 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -278.381616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.381616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.381616 (E_RNA) where: Base-Base interactions energy: -194.988 where: short stacking energy: -87.635 Base-Backbone interact. energy: -0.127 local terms energy: -83.266922 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -19.121 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: 107 Temperature: 1.150000 Total energy: -262.901444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.901444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.901444 (E_RNA) where: Base-Base interactions energy: -186.122 where: short stacking energy: -82.058 Base-Backbone interact. energy: 0.224 local terms energy: -77.003763 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -16.748 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: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -255.245493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.245493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.245493 (E_RNA) where: Base-Base interactions energy: -166.780 where: short stacking energy: -69.255 Base-Backbone interact. energy: -0.686 local terms energy: -87.778961 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -17.466 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: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -120.094809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.094809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.094809 (E_RNA) where: Base-Base interactions energy: -43.427 where: short stacking energy: -33.178 Base-Backbone interact. energy: 0.123 local terms energy: -76.790569 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -7.315 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -123.163800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.163800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.163800 (E_RNA) where: Base-Base interactions energy: -56.751 where: short stacking energy: -29.752 Base-Backbone interact. energy: -0.133 local terms energy: -66.279523 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -1.998 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: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -118.566979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.566979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.566979 (E_RNA) where: Base-Base interactions energy: -51.866 where: short stacking energy: -51.642 Base-Backbone interact. energy: -0.149 local terms energy: -66.551889 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -10.270 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -11.496 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: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -348.224728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.224728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.224728 (E_RNA) where: Base-Base interactions energy: -239.444 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.643 local terms energy: -108.137780 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -32.656 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: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -315.659379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.659379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.659379 (E_RNA) where: Base-Base interactions energy: -202.415 where: short stacking energy: -102.458 Base-Backbone interact. energy: -0.084 local terms energy: -113.159880 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -29.977 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -296.655003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.655003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.655003 (E_RNA) where: Base-Base interactions energy: -201.209 where: short stacking energy: -94.713 Base-Backbone interact. energy: -0.907 local terms energy: -94.538857 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -23.235 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -313.432844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.432844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.432844 (E_RNA) where: Base-Base interactions energy: -214.662 where: short stacking energy: -88.009 Base-Backbone interact. energy: -0.310 local terms energy: -98.460625 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -25.590 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -278.811382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.811382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.811382 (E_RNA) where: Base-Base interactions energy: -191.995 where: short stacking energy: -80.238 Base-Backbone interact. energy: -0.700 local terms energy: -86.116206 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -15.117 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: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -288.490381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.490381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.490381 (E_RNA) where: Base-Base interactions energy: -194.164 where: short stacking energy: -92.881 Base-Backbone interact. energy: -0.084 local terms energy: -94.242876 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -23.613 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: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -218.128779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.128779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.128779 (E_RNA) where: Base-Base interactions energy: -142.578 where: short stacking energy: -71.936 Base-Backbone interact. energy: -1.777 local terms energy: -73.773937 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -12.635 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: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -123.125744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.125744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.125744 (E_RNA) where: Base-Base interactions energy: -50.404 where: short stacking energy: -44.011 Base-Backbone interact. energy: -0.079 local terms energy: -72.642657 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -0.449 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -120.068801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.068801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.068801 (E_RNA) where: Base-Base interactions energy: -52.890 where: short stacking energy: -34.538 Base-Backbone interact. energy: 0.388 local terms energy: -67.567578 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -1.789 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -111.708671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.708671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.708671 (E_RNA) where: Base-Base interactions energy: -39.995 where: short stacking energy: -33.857 Base-Backbone interact. energy: -0.130 local terms energy: -71.582973 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -3.150 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: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -351.200539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.200539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.200539 (E_RNA) where: Base-Base interactions energy: -242.641 where: short stacking energy: -107.386 Base-Backbone interact. energy: 0.049 local terms energy: -108.608796 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -32.303 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -315.268515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.268515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.268515 (E_RNA) where: Base-Base interactions energy: -217.121 where: short stacking energy: -78.271 Base-Backbone interact. energy: -0.079 local terms energy: -98.068674 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -23.684 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -314.583364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.583364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.583364 (E_RNA) where: Base-Base interactions energy: -211.815 where: short stacking energy: -100.310 Base-Backbone interact. energy: -1.996 local terms energy: -100.772951 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -28.526 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: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -321.291748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.291748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.291748 (E_RNA) where: Base-Base interactions energy: -223.218 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.073 local terms energy: -98.001451 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -23.939 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: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -294.586397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.586397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.586397 (E_RNA) where: Base-Base interactions energy: -207.314 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.103 local terms energy: -87.170059 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -23.461 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -291.177923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.177923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.177923 (E_RNA) where: Base-Base interactions energy: -193.826 where: short stacking energy: -78.872 Base-Backbone interact. energy: -1.486 local terms energy: -95.865406 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -18.850 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -218.047018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.047018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047018 (E_RNA) where: Base-Base interactions energy: -134.115 where: short stacking energy: -74.610 Base-Backbone interact. energy: 1.133 local terms energy: -85.064705 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -16.979 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: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -121.097542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.097542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.097542 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -46.143 Base-Backbone interact. energy: -0.357 local terms energy: -71.518706 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -5.500 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: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -112.692362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.692362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.692362 (E_RNA) where: Base-Base interactions energy: -54.930 where: short stacking energy: -42.128 Base-Backbone interact. energy: -0.007 local terms energy: -57.755543 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -5.993 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: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -98.293939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.293939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.293939 (E_RNA) where: Base-Base interactions energy: -42.488 where: short stacking energy: -23.229 Base-Backbone interact. energy: -0.402 local terms energy: -55.403287 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: 6.436 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -347.112255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.112255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.112255 (E_RNA) where: Base-Base interactions energy: -235.396 where: short stacking energy: -103.441 Base-Backbone interact. energy: -0.126 local terms energy: -111.590817 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -28.504 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: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -311.018613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.018613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.018613 (E_RNA) where: Base-Base interactions energy: -205.582 where: short stacking energy: -89.415 Base-Backbone interact. energy: -1.040 local terms energy: -104.396959 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -25.484 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: 110 Temperature: 1.000000 Total energy: -322.702973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.702973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.702973 (E_RNA) where: Base-Base interactions energy: -229.597 where: short stacking energy: -92.475 Base-Backbone interact. energy: -0.577 local terms energy: -92.529427 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -23.256 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: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -310.857415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.857415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.857415 (E_RNA) where: Base-Base interactions energy: -201.927 where: short stacking energy: -86.266 Base-Backbone interact. energy: -0.129 local terms energy: -108.801278 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -25.135 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -291.558949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.558949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.558949 (E_RNA) where: Base-Base interactions energy: -207.662 where: short stacking energy: -89.983 Base-Backbone interact. energy: -1.302 local terms energy: -82.594523 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -22.737 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: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -276.385979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.385979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.385979 (E_RNA) where: Base-Base interactions energy: -186.400 where: short stacking energy: -85.183 Base-Backbone interact. energy: -0.019 local terms energy: -89.966976 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -23.499 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -221.493575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.493575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.493575 (E_RNA) where: Base-Base interactions energy: -130.116 where: short stacking energy: -70.117 Base-Backbone interact. energy: -0.314 local terms energy: -91.062843 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -15.890 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -126.943467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.943467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.943467 (E_RNA) where: Base-Base interactions energy: -54.653 where: short stacking energy: -40.631 Base-Backbone interact. energy: -0.144 local terms energy: -72.146777 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -6.288 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: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -154.741145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.741145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.741145 (E_RNA) where: Base-Base interactions energy: -91.191 where: short stacking energy: -50.925 Base-Backbone interact. energy: 0.058 local terms energy: -63.608405 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -6.567 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: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -119.493318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.493318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.493318 (E_RNA) where: Base-Base interactions energy: -48.939 where: short stacking energy: -31.133 Base-Backbone interact. energy: -0.292 local terms energy: -70.262478 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -2.844 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -343.907650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.907650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.907650 (E_RNA) where: Base-Base interactions energy: -231.395 where: short stacking energy: -108.131 Base-Backbone interact. energy: -0.002 local terms energy: -112.510723 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -31.422 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: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -325.081317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.081317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.081317 (E_RNA) where: Base-Base interactions energy: -218.975 where: short stacking energy: -99.602 Base-Backbone interact. energy: -1.356 local terms energy: -104.750720 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -28.581 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: 111 Temperature: 1.000000 Total energy: -340.032039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.032039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.032039 (E_RNA) where: Base-Base interactions energy: -233.251 where: short stacking energy: -107.644 Base-Backbone interact. energy: -0.165 local terms energy: -106.616313 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -24.781 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -309.580190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.580190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.580190 (E_RNA) where: Base-Base interactions energy: -216.585 where: short stacking energy: -86.228 Base-Backbone interact. energy: -1.261 local terms energy: -91.734148 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -20.687 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -274.959814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.959814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.959814 (E_RNA) where: Base-Base interactions energy: -177.410 where: short stacking energy: -91.929 Base-Backbone interact. energy: -0.390 local terms energy: -97.160054 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -23.173 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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -278.522478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.522478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.522478 (E_RNA) where: Base-Base interactions energy: -181.923 where: short stacking energy: -75.185 Base-Backbone interact. energy: -0.132 local terms energy: -96.468016 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -27.397 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -217.562213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.562213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.562213 (E_RNA) where: Base-Base interactions energy: -139.098 where: short stacking energy: -66.872 Base-Backbone interact. energy: 3.029 local terms energy: -81.493064 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -12.957 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: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -159.789616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.789616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.789616 (E_RNA) where: Base-Base interactions energy: -87.362 where: short stacking energy: -50.232 Base-Backbone interact. energy: -0.682 local terms energy: -71.745572 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -7.928 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: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -120.773706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.773706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.773706 (E_RNA) where: Base-Base interactions energy: -50.903 where: short stacking energy: -45.492 Base-Backbone interact. energy: -0.048 local terms energy: -69.822440 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -3.433 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -103.368994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.368994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.368994 (E_RNA) where: Base-Base interactions energy: -41.536 where: short stacking energy: -24.653 Base-Backbone interact. energy: -0.114 local terms energy: -61.719022 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: 0.481 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: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -351.884473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.884473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.884473 (E_RNA) where: Base-Base interactions energy: -234.584 where: short stacking energy: -109.875 Base-Backbone interact. energy: -0.058 local terms energy: -117.242130 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -33.817 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -330.369471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.369471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.369471 (E_RNA) where: Base-Base interactions energy: -223.774 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.201 local terms energy: -106.394636 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -28.628 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: 112 Temperature: 1.000000 Total energy: -334.704633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.704633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.704633 (E_RNA) where: Base-Base interactions energy: -227.160 where: short stacking energy: -103.862 Base-Backbone interact. energy: -0.107 local terms energy: -107.437791 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -31.962 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: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -301.949916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.949916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.949916 (E_RNA) where: Base-Base interactions energy: -202.145 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.309 local terms energy: -99.496015 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -26.941 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -292.301958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.301958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.301958 (E_RNA) where: Base-Base interactions energy: -191.640 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.035 local terms energy: -100.626431 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.911 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -281.942674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.942674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.942674 (E_RNA) where: Base-Base interactions energy: -189.216 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.608 local terms energy: -92.117858 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -25.748 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -242.131101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.131101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.131101 (E_RNA) where: Base-Base interactions energy: -166.793 where: short stacking energy: -73.763 Base-Backbone interact. energy: -0.045 local terms energy: -75.292959 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -17.551 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: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -116.468528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.468528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.468528 (E_RNA) where: Base-Base interactions energy: -43.313 where: short stacking energy: -43.313 Base-Backbone interact. energy: -0.342 local terms energy: -72.813808 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -8.445 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: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -115.588964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.588964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.588964 (E_RNA) where: Base-Base interactions energy: -57.646 where: short stacking energy: -48.105 Base-Backbone interact. energy: -0.189 local terms energy: -57.754339 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -8.170 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -7.290 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -108.199782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.199782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.199782 (E_RNA) where: Base-Base interactions energy: -45.659 where: short stacking energy: -30.404 Base-Backbone interact. energy: -0.077 local terms energy: -62.463849 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -4.989 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: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -349.703383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.703383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.703383 (E_RNA) where: Base-Base interactions energy: -235.659 where: short stacking energy: -104.111 Base-Backbone interact. energy: 0.044 local terms energy: -114.088698 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -32.324 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: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -336.612819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.612819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.612819 (E_RNA) where: Base-Base interactions energy: -226.142 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.516 local terms energy: -109.955124 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -26.937 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: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -331.186738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.186738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.186738 (E_RNA) where: Base-Base interactions energy: -224.156 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.342 local terms energy: -106.688646 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -28.328 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -293.567270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.567270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.567270 (E_RNA) where: Base-Base interactions energy: -201.309 where: short stacking energy: -97.881 Base-Backbone interact. energy: -0.017 local terms energy: -92.240307 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -28.042 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: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -305.903474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.903474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.903474 (E_RNA) where: Base-Base interactions energy: -209.770 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.287 local terms energy: -95.847190 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -27.678 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -262.457202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.457202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.457202 (E_RNA) where: Base-Base interactions energy: -179.980 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.858 local terms energy: -81.619149 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -20.436 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: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -249.377311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.377311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.377311 (E_RNA) where: Base-Base interactions energy: -160.260 where: short stacking energy: -80.607 Base-Backbone interact. energy: -0.434 local terms energy: -88.682857 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -18.604 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -119.839753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.839753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.839753 (E_RNA) where: Base-Base interactions energy: -46.067 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.616 local terms energy: -73.156637 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: 0.477 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: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -114.860067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.860067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.860067 (E_RNA) where: Base-Base interactions energy: -40.830 where: short stacking energy: -32.632 Base-Backbone interact. energy: -0.102 local terms energy: -73.928108 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -6.359 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -104.631818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.631818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.631818 (E_RNA) where: Base-Base interactions energy: -46.104 where: short stacking energy: -34.472 Base-Backbone interact. energy: -0.456 local terms energy: -58.072042 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: 1.577 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -340.798622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.798622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.798622 (E_RNA) where: Base-Base interactions energy: -233.388 where: short stacking energy: -102.274 Base-Backbone interact. energy: -0.421 local terms energy: -106.989044 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -28.820 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -338.007809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.007809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.007809 (E_RNA) where: Base-Base interactions energy: -232.460 where: short stacking energy: -107.824 Base-Backbone interact. energy: -0.115 local terms energy: -105.432755 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -28.219 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: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -306.894716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.894716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.894716 (E_RNA) where: Base-Base interactions energy: -206.297 where: short stacking energy: -86.644 Base-Backbone interact. energy: -0.030 local terms energy: -100.567521 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -24.918 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: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -318.883180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.883180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.883180 (E_RNA) where: Base-Base interactions energy: -219.695 where: short stacking energy: -92.406 Base-Backbone interact. energy: -0.196 local terms energy: -98.992212 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -27.779 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -295.847591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.847591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.847591 (E_RNA) where: Base-Base interactions energy: -195.937 where: short stacking energy: -87.732 Base-Backbone interact. energy: 0.155 local terms energy: -100.064932 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -23.509 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: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -267.295307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.295307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.295307 (E_RNA) where: Base-Base interactions energy: -175.639 where: short stacking energy: -83.883 Base-Backbone interact. energy: -2.196 local terms energy: -89.459768 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -16.855 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: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -247.416791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.416791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.416791 (E_RNA) where: Base-Base interactions energy: -163.399 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.242 local terms energy: -83.776520 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -21.841 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -126.130868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.130868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.130868 (E_RNA) where: Base-Base interactions energy: -55.767 where: short stacking energy: -48.620 Base-Backbone interact. energy: -0.428 local terms energy: -69.935520 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -2.975 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -107.512816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.512816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.512816 (E_RNA) where: Base-Base interactions energy: -49.369 where: short stacking energy: -35.341 Base-Backbone interact. energy: 0.537 local terms energy: -58.681561 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: 0.280 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -122.303033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.303033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.303033 (E_RNA) where: Base-Base interactions energy: -64.193 where: short stacking energy: -47.536 Base-Backbone interact. energy: -0.308 local terms energy: -57.802471 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -0.627 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: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -349.735403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.735403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.735403 (E_RNA) where: Base-Base interactions energy: -253.367 where: short stacking energy: -103.034 Base-Backbone interact. energy: 0.817 local terms energy: -97.185970 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -31.717 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: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -360.301882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.301882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.301882 (E_RNA) where: Base-Base interactions energy: -256.873 where: short stacking energy: -116.829 Base-Backbone interact. energy: 0.143 local terms energy: -103.572009 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -33.356 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -309.309558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.309558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.309558 (E_RNA) where: Base-Base interactions energy: -199.286 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.023 local terms energy: -110.000415 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -28.368 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -312.785996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.785996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.785996 (E_RNA) where: Base-Base interactions energy: -214.986 where: short stacking energy: -99.298 Base-Backbone interact. energy: 0.531 local terms energy: -98.331156 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -23.296 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: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -301.696836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.696836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.696836 (E_RNA) where: Base-Base interactions energy: -203.453 where: short stacking energy: -92.831 Base-Backbone interact. energy: -0.001 local terms energy: -98.242817 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -27.802 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: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -293.040364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.040364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.040364 (E_RNA) where: Base-Base interactions energy: -203.720 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.035 local terms energy: -89.286035 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -27.132 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: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -260.046422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.046422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.046422 (E_RNA) where: Base-Base interactions energy: -170.701 where: short stacking energy: -80.768 Base-Backbone interact. energy: 2.069 local terms energy: -91.415214 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -22.209 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -109.028010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.028010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.028010 (E_RNA) where: Base-Base interactions energy: -40.723 where: short stacking energy: -37.432 Base-Backbone interact. energy: -0.107 local terms energy: -68.198242 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: 0.326 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -117.122934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.122934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.122934 (E_RNA) where: Base-Base interactions energy: -48.426 where: short stacking energy: -31.686 Base-Backbone interact. energy: -1.228 local terms energy: -67.469209 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -3.198 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -107.566840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.566840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.566840 (E_RNA) where: Base-Base interactions energy: -63.070 where: short stacking energy: -42.250 Base-Backbone interact. energy: -0.931 local terms energy: -43.565805 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -2.334 tors. eta vs tors. theta energy: 0.871 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: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -349.373748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.373748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.373748 (E_RNA) where: Base-Base interactions energy: -246.896 where: short stacking energy: -112.194 Base-Backbone interact. energy: -0.034 local terms energy: -102.443411 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -34.894 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: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -338.017876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.017876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.017876 (E_RNA) where: Base-Base interactions energy: -224.228 where: short stacking energy: -101.593 Base-Backbone interact. energy: -0.257 local terms energy: -113.533651 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -29.238 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -311.235200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.235200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.235200 (E_RNA) where: Base-Base interactions energy: -204.140 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.815 local terms energy: -106.280239 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -24.898 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: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -311.089997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.089997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.089997 (E_RNA) where: Base-Base interactions energy: -214.025 where: short stacking energy: -97.363 Base-Backbone interact. energy: -0.199 local terms energy: -96.865190 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -26.141 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -295.979081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.979081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.979081 (E_RNA) where: Base-Base interactions energy: -202.201 where: short stacking energy: -91.445 Base-Backbone interact. energy: -0.279 local terms energy: -93.499280 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -24.632 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: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -289.367518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.367518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.367518 (E_RNA) where: Base-Base interactions energy: -196.963 where: short stacking energy: -70.813 Base-Backbone interact. energy: -0.221 local terms energy: -92.182857 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -21.241 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -244.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.988098 (E_RNA) where: Base-Base interactions energy: -154.779 where: short stacking energy: -76.503 Base-Backbone interact. energy: -1.188 local terms energy: -89.021090 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -13.298 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -119.803737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.803737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.803737 (E_RNA) where: Base-Base interactions energy: -53.654 where: short stacking energy: -51.808 Base-Backbone interact. energy: -0.288 local terms energy: -65.860999 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -9.115 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: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -106.545443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.545443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.545443 (E_RNA) where: Base-Base interactions energy: -41.604 where: short stacking energy: -36.035 Base-Backbone interact. energy: -0.218 local terms energy: -64.723202 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: 1.738 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: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -106.636001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.636001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.636001 (E_RNA) where: Base-Base interactions energy: -31.896 where: short stacking energy: -30.082 Base-Backbone interact. energy: -0.342 local terms energy: -74.397357 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: 0.555 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -350.595671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.595671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.595671 (E_RNA) where: Base-Base interactions energy: -240.912 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.161 local terms energy: -109.522486 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -31.686 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: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -334.374042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.374042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.374042 (E_RNA) where: Base-Base interactions energy: -220.760 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.634 local terms energy: -112.979276 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -32.242 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -322.298762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.298762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.298762 (E_RNA) where: Base-Base interactions energy: -217.309 where: short stacking energy: -100.666 Base-Backbone interact. energy: -0.202 local terms energy: -104.787639 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -28.871 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -297.669517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.669517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.669517 (E_RNA) where: Base-Base interactions energy: -203.804 where: short stacking energy: -89.213 Base-Backbone interact. energy: -0.153 local terms energy: -93.711869 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -22.820 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -293.219429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.219429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.219429 (E_RNA) where: Base-Base interactions energy: -204.387 where: short stacking energy: -84.492 Base-Backbone interact. energy: -0.387 local terms energy: -88.446099 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -16.820 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: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -280.353114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.353114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.353114 (E_RNA) where: Base-Base interactions energy: -198.004 where: short stacking energy: -79.650 Base-Backbone interact. energy: -0.127 local terms energy: -82.221872 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -20.139 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -247.865016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.865016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.865016 (E_RNA) where: Base-Base interactions energy: -162.964 where: short stacking energy: -76.128 Base-Backbone interact. energy: -0.742 local terms energy: -84.159181 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -15.384 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: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -106.950300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.950300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.950300 (E_RNA) where: Base-Base interactions energy: -37.128 where: short stacking energy: -33.308 Base-Backbone interact. energy: -0.203 local terms energy: -69.619240 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -6.312 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: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -115.533884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.533884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.533884 (E_RNA) where: Base-Base interactions energy: -55.021 where: short stacking energy: -43.165 Base-Backbone interact. energy: -0.291 local terms energy: -60.221948 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -3.923 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: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -105.408609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.408609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.408609 (E_RNA) where: Base-Base interactions energy: -44.328 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.726 local terms energy: -60.354103 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -0.378 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -350.595152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.595152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.595152 (E_RNA) where: Base-Base interactions energy: -239.858 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.578 local terms energy: -110.158886 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -33.362 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -338.584491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.584491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.584491 (E_RNA) where: Base-Base interactions energy: -229.837 where: short stacking energy: -106.371 Base-Backbone interact. energy: -0.590 local terms energy: -108.157524 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -29.116 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -299.528939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.528939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.528939 (E_RNA) where: Base-Base interactions energy: -197.292 where: short stacking energy: -77.509 Base-Backbone interact. energy: -0.249 local terms energy: -101.988048 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -20.932 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: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -307.715973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.715973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.715973 (E_RNA) where: Base-Base interactions energy: -197.433 where: short stacking energy: -96.718 Base-Backbone interact. energy: -0.157 local terms energy: -110.126791 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -26.916 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: 5, replica: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -284.158756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.158756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.158756 (E_RNA) where: Base-Base interactions energy: -201.691 where: short stacking energy: -91.486 Base-Backbone interact. energy: -0.014 local terms energy: -82.453973 where: bonds (distance) C4'-P energy: -8.656 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -16.488 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: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -286.216268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.216268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.216268 (E_RNA) where: Base-Base interactions energy: -195.401 where: short stacking energy: -85.562 Base-Backbone interact. energy: 0.074 local terms energy: -90.888973 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -23.293 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: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -256.881517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.881517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.881517 (E_RNA) where: Base-Base interactions energy: -172.323 where: short stacking energy: -72.559 Base-Backbone interact. energy: -0.409 local terms energy: -84.149125 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -18.457 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: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -113.011492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.011492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.011492 (E_RNA) where: Base-Base interactions energy: -44.613 where: short stacking energy: -38.419 Base-Backbone interact. energy: 4.827 local terms energy: -73.225248 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -5.648 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: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -119.343467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.343467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.343467 (E_RNA) where: Base-Base interactions energy: -55.191 where: short stacking energy: -52.466 Base-Backbone interact. energy: -0.108 local terms energy: -64.044562 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -6.905 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -7.536 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: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -109.366307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.366307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.366307 (E_RNA) where: Base-Base interactions energy: -56.087 where: short stacking energy: -42.791 Base-Backbone interact. energy: -0.990 local terms energy: -52.289353 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: 1.378 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -340.798734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.798734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.798734 (E_RNA) where: Base-Base interactions energy: -229.650 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.725 local terms energy: -110.423793 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -30.541 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -328.136683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.136683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.136683 (E_RNA) where: Base-Base interactions energy: -217.758 where: short stacking energy: -93.958 Base-Backbone interact. energy: -0.736 local terms energy: -109.643340 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -30.040 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -310.371421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.371421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.371421 (E_RNA) where: Base-Base interactions energy: -207.358 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.363 local terms energy: -102.650651 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -27.296 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -298.083339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.083339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.083339 (E_RNA) where: Base-Base interactions energy: -197.407 where: short stacking energy: -82.385 Base-Backbone interact. energy: -0.125 local terms energy: -100.551672 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -21.580 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -308.385158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.385158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.385158 (E_RNA) where: Base-Base interactions energy: -211.366 where: short stacking energy: -98.154 Base-Backbone interact. energy: -0.194 local terms energy: -96.826038 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -25.975 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -272.825995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.825995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.825995 (E_RNA) where: Base-Base interactions energy: -181.551 where: short stacking energy: -85.682 Base-Backbone interact. energy: -1.540 local terms energy: -89.735462 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -20.017 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: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -291.296280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.296280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.296280 (E_RNA) where: Base-Base interactions energy: -191.698 where: short stacking energy: -94.469 Base-Backbone interact. energy: -0.010 local terms energy: -99.588273 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -25.517 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: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -120.672553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.672553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.672553 (E_RNA) where: Base-Base interactions energy: -51.040 where: short stacking energy: -47.258 Base-Backbone interact. energy: 2.182 local terms energy: -71.814238 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -7.120 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -115.858240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.858240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.858240 (E_RNA) where: Base-Base interactions energy: -46.451 where: short stacking energy: -41.605 Base-Backbone interact. energy: -0.982 local terms energy: -68.425817 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -5.114 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: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -107.425091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.425091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.425091 (E_RNA) where: Base-Base interactions energy: -38.433 where: short stacking energy: -35.463 Base-Backbone interact. energy: 2.958 local terms energy: -71.950224 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -6.564 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -336.623743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.623743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.623743 (E_RNA) where: Base-Base interactions energy: -224.874 where: short stacking energy: -94.384 Base-Backbone interact. energy: -1.365 local terms energy: -110.384715 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -27.296 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -341.119104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.119104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.119104 (E_RNA) where: Base-Base interactions energy: -240.908 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.004 local terms energy: -100.206881 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -30.424 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: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -304.220263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.220263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.220263 (E_RNA) where: Base-Base interactions energy: -199.847 where: short stacking energy: -95.165 Base-Backbone interact. energy: -0.047 local terms energy: -104.326709 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -25.184 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: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -291.721604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.721604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.721604 (E_RNA) where: Base-Base interactions energy: -196.440 where: short stacking energy: -97.898 Base-Backbone interact. energy: -0.056 local terms energy: -95.225707 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -26.364 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -290.357365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.357365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.357365 (E_RNA) where: Base-Base interactions energy: -198.871 where: short stacking energy: -92.539 Base-Backbone interact. energy: -0.659 local terms energy: -90.827828 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -23.305 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: 120 Temperature: 1.150000 Total energy: -279.561594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.561594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.561594 (E_RNA) where: Base-Base interactions energy: -202.728 where: short stacking energy: -85.782 Base-Backbone interact. energy: -1.241 local terms energy: -75.592879 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -20.698 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -282.727726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.727726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.727726 (E_RNA) where: Base-Base interactions energy: -192.590 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.051 local terms energy: -90.086527 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -24.895 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -120.982606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.982606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.982606 (E_RNA) where: Base-Base interactions energy: -61.945 where: short stacking energy: -53.882 Base-Backbone interact. energy: -0.820 local terms energy: -58.216821 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -6.855 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -6.910 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -101.535608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.535608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.535608 (E_RNA) where: Base-Base interactions energy: -32.000 where: short stacking energy: -32.000 Base-Backbone interact. energy: 1.010 local terms energy: -70.546415 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -2.145 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -103.186872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.186872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.186872 (E_RNA) where: Base-Base interactions energy: -46.340 where: short stacking energy: -41.096 Base-Backbone interact. energy: -0.416 local terms energy: -56.430620 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -1.343 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -340.483152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.483152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.483152 (E_RNA) where: Base-Base interactions energy: -226.264 where: short stacking energy: -104.632 Base-Backbone interact. energy: -0.015 local terms energy: -114.204109 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -30.811 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: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -315.191269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.191269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.191269 (E_RNA) where: Base-Base interactions energy: -214.359 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.012 local terms energy: -100.819839 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -24.711 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -339.342413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.342413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.342413 (E_RNA) where: Base-Base interactions energy: -227.155 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.298 local terms energy: -111.888894 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -31.956 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -305.788011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.788011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.788011 (E_RNA) where: Base-Base interactions energy: -209.101 where: short stacking energy: -97.293 Base-Backbone interact. energy: 0.248 local terms energy: -96.934861 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -23.693 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: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -284.635308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.635308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.635308 (E_RNA) where: Base-Base interactions energy: -192.406 where: short stacking energy: -83.139 Base-Backbone interact. energy: -0.229 local terms energy: -91.999748 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -21.690 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: 121 Temperature: 1.150000 Total energy: -274.422681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.422681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.422681 (E_RNA) where: Base-Base interactions energy: -185.444 where: short stacking energy: -80.334 Base-Backbone interact. energy: -0.538 local terms energy: -88.441227 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -17.871 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: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -269.544531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.544531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.544531 (E_RNA) where: Base-Base interactions energy: -173.102 where: short stacking energy: -78.972 Base-Backbone interact. energy: -0.045 local terms energy: -96.397440 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -24.786 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: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -119.382215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.382215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.382215 (E_RNA) where: Base-Base interactions energy: -42.752 where: short stacking energy: -25.035 Base-Backbone interact. energy: -0.108 local terms energy: -76.522949 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -2.827 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: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -119.319110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.319110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.319110 (E_RNA) where: Base-Base interactions energy: -47.231 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.093 local terms energy: -71.995037 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -10.940 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -98.032642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.032642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032642 (E_RNA) where: Base-Base interactions energy: -29.704 where: short stacking energy: -29.198 Base-Backbone interact. energy: -0.235 local terms energy: -68.092968 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -4.559 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: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -328.128828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.128828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.128828 (E_RNA) where: Base-Base interactions energy: -216.666 where: short stacking energy: -92.649 Base-Backbone interact. energy: -0.011 local terms energy: -111.451318 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -27.775 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -336.368684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.368684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.368684 (E_RNA) where: Base-Base interactions energy: -230.252 where: short stacking energy: -108.005 Base-Backbone interact. energy: -0.007 local terms energy: -106.109568 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -31.602 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -339.530398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.530398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.530398 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -107.244 Base-Backbone interact. energy: -0.578 local terms energy: -108.964888 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -30.510 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -325.150483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.150483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.150483 (E_RNA) where: Base-Base interactions energy: -223.339 where: short stacking energy: -87.172 Base-Backbone interact. energy: -0.108 local terms energy: -101.703981 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -23.493 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: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -278.545312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.545312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.545312 (E_RNA) where: Base-Base interactions energy: -178.989 where: short stacking energy: -73.960 Base-Backbone interact. energy: -0.120 local terms energy: -99.437076 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -24.263 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: 122 Temperature: 1.150000 Total energy: -270.253253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.253253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.253253 (E_RNA) where: Base-Base interactions energy: -181.283 where: short stacking energy: -79.012 Base-Backbone interact. energy: 0.882 local terms energy: -89.851722 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -18.429 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -267.410339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.410339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.410339 (E_RNA) where: Base-Base interactions energy: -174.304 where: short stacking energy: -79.391 Base-Backbone interact. energy: -0.221 local terms energy: -92.885198 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -23.997 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -113.649039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.649039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.649039 (E_RNA) where: Base-Base interactions energy: -45.725 where: short stacking energy: -41.369 Base-Backbone interact. energy: 2.063 local terms energy: -69.986443 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -1.086 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -109.361379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.361379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.361379 (E_RNA) where: Base-Base interactions energy: -39.300 where: short stacking energy: -26.507 Base-Backbone interact. energy: -0.564 local terms energy: -69.497404 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -0.500 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: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -106.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.204945 (E_RNA) where: Base-Base interactions energy: -32.006 where: short stacking energy: -32.006 Base-Backbone interact. energy: -0.169 local terms energy: -74.030301 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -7.157 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: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -327.684519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.684519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.684519 (E_RNA) where: Base-Base interactions energy: -220.077 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.092 local terms energy: -107.515877 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -27.122 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: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -341.496743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.496743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.496743 (E_RNA) where: Base-Base interactions energy: -233.423 where: short stacking energy: -105.394 Base-Backbone interact. energy: -0.698 local terms energy: -107.375953 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -32.135 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: 123 Temperature: 1.000000 Total energy: -333.547402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.547402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.547402 (E_RNA) where: Base-Base interactions energy: -225.601 where: short stacking energy: -100.294 Base-Backbone interact. energy: 2.135 local terms energy: -110.081786 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -29.556 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -311.059708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.059708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.059708 (E_RNA) where: Base-Base interactions energy: -221.675 where: short stacking energy: -94.986 Base-Backbone interact. energy: -0.041 local terms energy: -89.344081 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -23.536 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: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -289.970158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.970158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.970158 (E_RNA) where: Base-Base interactions energy: -189.115 where: short stacking energy: -89.359 Base-Backbone interact. energy: -0.096 local terms energy: -100.759740 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -21.775 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -275.610176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.610176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.610176 (E_RNA) where: Base-Base interactions energy: -196.270 where: short stacking energy: -82.955 Base-Backbone interact. energy: 1.973 local terms energy: -81.312893 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -18.070 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -255.695272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.695272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.695272 (E_RNA) where: Base-Base interactions energy: -171.520 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.596 local terms energy: -83.579152 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -22.200 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: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -111.714491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.714491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.714491 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -28.466 Base-Backbone interact. energy: -0.388 local terms energy: -75.858572 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -2.897 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: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -101.319117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.319117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.319117 (E_RNA) where: Base-Base interactions energy: -48.996 where: short stacking energy: -42.837 Base-Backbone interact. energy: -0.502 local terms energy: -51.821114 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -1.147 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -118.125845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.125845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.125845 (E_RNA) where: Base-Base interactions energy: -48.669 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.225 local terms energy: -69.231149 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -4.589 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: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -348.690363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.690363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.690363 (E_RNA) where: Base-Base interactions energy: -241.075 where: short stacking energy: -104.223 Base-Backbone interact. energy: -0.861 local terms energy: -106.753884 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -28.971 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -321.396561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.396561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.396561 (E_RNA) where: Base-Base interactions energy: -217.255 where: short stacking energy: -103.358 Base-Backbone interact. energy: -0.110 local terms energy: -104.031527 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -30.212 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: 124 Temperature: 1.000000 Total energy: -332.097848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.097848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.097848 (E_RNA) where: Base-Base interactions energy: -224.435 where: short stacking energy: -97.102 Base-Backbone interact. energy: -0.750 local terms energy: -106.912292 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -29.409 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -314.211244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.211244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.211244 (E_RNA) where: Base-Base interactions energy: -209.365 where: short stacking energy: -96.474 Base-Backbone interact. energy: -0.004 local terms energy: -104.842159 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -28.266 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: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -295.845305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.845305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.845305 (E_RNA) where: Base-Base interactions energy: -190.832 where: short stacking energy: -93.702 Base-Backbone interact. energy: -0.002 local terms energy: -105.011059 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -26.282 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -292.485354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.485354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.485354 (E_RNA) where: Base-Base interactions energy: -205.639 where: short stacking energy: -81.505 Base-Backbone interact. energy: -0.072 local terms energy: -86.774163 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -22.900 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -258.198940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.198940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.198940 (E_RNA) where: Base-Base interactions energy: -183.151 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.115 local terms energy: -74.932799 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -24.088 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: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -113.452894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.452894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.452894 (E_RNA) where: Base-Base interactions energy: -41.149 where: short stacking energy: -41.149 Base-Backbone interact. energy: 1.045 local terms energy: -73.348730 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -7.553 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: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -142.347803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.347803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.347803 (E_RNA) where: Base-Base interactions energy: -66.642 where: short stacking energy: -43.350 Base-Backbone interact. energy: -0.987 local terms energy: -74.718085 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -10.846 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -114.279214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.279214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.279214 (E_RNA) where: Base-Base interactions energy: -41.888 where: short stacking energy: -40.696 Base-Backbone interact. energy: -1.048 local terms energy: -71.343347 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -4.032 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -335.325382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.325382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.325382 (E_RNA) where: Base-Base interactions energy: -232.609 where: short stacking energy: -110.039 Base-Backbone interact. energy: -0.629 local terms energy: -102.087059 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -29.238 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -343.073367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.073367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.073367 (E_RNA) where: Base-Base interactions energy: -232.728 where: short stacking energy: -102.075 Base-Backbone interact. energy: -0.507 local terms energy: -109.838818 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -29.239 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: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -308.235193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.235193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.235193 (E_RNA) where: Base-Base interactions energy: -213.148 where: short stacking energy: -88.838 Base-Backbone interact. energy: 0.016 local terms energy: -95.103832 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -22.314 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -294.548046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.548046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.548046 (E_RNA) where: Base-Base interactions energy: -194.563 where: short stacking energy: -101.582 Base-Backbone interact. energy: -0.060 local terms energy: -99.924536 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -28.591 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: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -299.560047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.560047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.560047 (E_RNA) where: Base-Base interactions energy: -205.474 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.114 local terms energy: -93.971827 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -26.474 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: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -295.424036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.424036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.424036 (E_RNA) where: Base-Base interactions energy: -190.102 where: short stacking energy: -93.396 Base-Backbone interact. energy: -0.265 local terms energy: -105.056917 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -27.950 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -265.627557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.627557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.627557 (E_RNA) where: Base-Base interactions energy: -169.749 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.281 local terms energy: -95.596890 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -19.562 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -148.782877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.782877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.782877 (E_RNA) where: Base-Base interactions energy: -80.924 where: short stacking energy: -42.741 Base-Backbone interact. energy: 3.010 local terms energy: -70.869111 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -6.059 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -7.914 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -110.828380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.828380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.828380 (E_RNA) where: Base-Base interactions energy: -41.286 where: short stacking energy: -39.722 Base-Backbone interact. energy: -0.245 local terms energy: -69.296819 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -6.260 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -107.611012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.611012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.611012 (E_RNA) where: Base-Base interactions energy: -48.159 where: short stacking energy: -40.411 Base-Backbone interact. energy: -0.173 local terms energy: -59.278824 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -4.909 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: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -349.664556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.664556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.664556 (E_RNA) where: Base-Base interactions energy: -240.638 where: short stacking energy: -105.023 Base-Backbone interact. energy: -0.638 local terms energy: -108.388417 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -27.351 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: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -327.857668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.857668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.857668 (E_RNA) where: Base-Base interactions energy: -222.575 where: short stacking energy: -107.054 Base-Backbone interact. energy: -0.109 local terms energy: -105.173341 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -32.992 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: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -296.276424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.276424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.276424 (E_RNA) where: Base-Base interactions energy: -194.604 where: short stacking energy: -99.215 Base-Backbone interact. energy: -0.022 local terms energy: -101.650630 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -28.566 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: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -304.623821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.623821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.623821 (E_RNA) where: Base-Base interactions energy: -211.731 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.026 local terms energy: -92.866086 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -18.440 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: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -294.651974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.651974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.651974 (E_RNA) where: Base-Base interactions energy: -196.379 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.248 local terms energy: -98.024625 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -25.025 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -267.787821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.787821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.787821 (E_RNA) where: Base-Base interactions energy: -174.958 where: short stacking energy: -70.962 Base-Backbone interact. energy: -0.163 local terms energy: -92.666708 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -23.871 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: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -275.558480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.558480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.558480 (E_RNA) where: Base-Base interactions energy: -187.198 where: short stacking energy: -85.735 Base-Backbone interact. energy: -1.031 local terms energy: -87.328991 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -21.847 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: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -116.585672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.585672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.585672 (E_RNA) where: Base-Base interactions energy: -46.460 where: short stacking energy: -29.846 Base-Backbone interact. energy: -0.303 local terms energy: -69.822466 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -2.816 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: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -112.030446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.030446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.030446 (E_RNA) where: Base-Base interactions energy: -39.364 where: short stacking energy: -37.257 Base-Backbone interact. energy: -0.379 local terms energy: -72.288374 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -2.652 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -107.061624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.061624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.061624 (E_RNA) where: Base-Base interactions energy: -37.887 where: short stacking energy: -33.671 Base-Backbone interact. energy: -0.148 local terms energy: -69.025978 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -3.166 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -354.168341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.168341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.168341 (E_RNA) where: Base-Base interactions energy: -237.714 where: short stacking energy: -104.914 Base-Backbone interact. energy: -0.833 local terms energy: -115.620565 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -30.273 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -339.191310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.191310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.191310 (E_RNA) where: Base-Base interactions energy: -223.176 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.777 local terms energy: -115.238679 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -33.379 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -298.860809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.860809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.860809 (E_RNA) where: Base-Base interactions energy: -194.261 where: short stacking energy: -83.401 Base-Backbone interact. energy: -0.684 local terms energy: -103.915801 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -23.971 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: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -308.954649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.954649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.954649 (E_RNA) where: Base-Base interactions energy: -217.121 where: short stacking energy: -96.991 Base-Backbone interact. energy: -0.108 local terms energy: -91.725740 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -23.957 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: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -293.447812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.447812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.447812 (E_RNA) where: Base-Base interactions energy: -202.749 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.019 local terms energy: -90.679058 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -24.239 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: 127 Temperature: 1.150000 Total energy: -270.295307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.295307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.295307 (E_RNA) where: Base-Base interactions energy: -177.141 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.595 local terms energy: -92.559855 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -21.825 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -268.804458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.804458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.804458 (E_RNA) where: Base-Base interactions energy: -183.938 where: short stacking energy: -92.056 Base-Backbone interact. energy: -0.148 local terms energy: -84.718678 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -21.277 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -110.041489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.041489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.041489 (E_RNA) where: Base-Base interactions energy: -51.691 where: short stacking energy: -52.791 Base-Backbone interact. energy: -0.308 local terms energy: -58.042343 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -7.328 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: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -112.822611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.822611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.822611 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -33.659 Base-Backbone interact. energy: -0.935 local terms energy: -64.774738 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -4.036 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -113.592539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.592539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.592539 (E_RNA) where: Base-Base interactions energy: -44.641 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.207 local terms energy: -68.744680 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -7.261 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -345.956736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.956736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.956736 (E_RNA) where: Base-Base interactions energy: -236.154 where: short stacking energy: -103.304 Base-Backbone interact. energy: -0.027 local terms energy: -109.775542 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -27.893 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: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -341.990540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.990540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.990540 (E_RNA) where: Base-Base interactions energy: -233.001 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.080 local terms energy: -108.909324 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -31.096 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -310.153161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.153161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.153161 (E_RNA) where: Base-Base interactions energy: -215.909 where: short stacking energy: -98.205 Base-Backbone interact. energy: -0.756 local terms energy: -93.488669 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -23.743 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: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -304.637292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.637292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.637292 (E_RNA) where: Base-Base interactions energy: -210.038 where: short stacking energy: -84.887 Base-Backbone interact. energy: -0.119 local terms energy: -94.480719 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -25.710 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: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -293.058959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.058959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.058959 (E_RNA) where: Base-Base interactions energy: -197.825 where: short stacking energy: -86.618 Base-Backbone interact. energy: -0.397 local terms energy: -94.837195 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -23.552 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: 128 Temperature: 1.150000 Total energy: -270.943087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.943087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.943087 (E_RNA) where: Base-Base interactions energy: -180.288 where: short stacking energy: -72.250 Base-Backbone interact. energy: -1.028 local terms energy: -89.627289 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -19.726 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: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -263.557851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.557851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.557851 (E_RNA) where: Base-Base interactions energy: -184.961 where: short stacking energy: -77.799 Base-Backbone interact. energy: -0.577 local terms energy: -78.019489 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -24.031 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -148.626378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.626378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.626378 (E_RNA) where: Base-Base interactions energy: -81.204 where: short stacking energy: -38.291 Base-Backbone interact. energy: 0.371 local terms energy: -67.793736 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -2.907 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: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -115.476737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.476737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.476737 (E_RNA) where: Base-Base interactions energy: -42.695 where: short stacking energy: -42.417 Base-Backbone interact. energy: -0.382 local terms energy: -72.400308 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -8.628 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: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -105.149194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.149194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.149194 (E_RNA) where: Base-Base interactions energy: -40.312 where: short stacking energy: -40.312 Base-Backbone interact. energy: -0.080 local terms energy: -64.756793 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -5.137 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -341.996882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.996882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.996882 (E_RNA) where: Base-Base interactions energy: -232.056 where: short stacking energy: -104.482 Base-Backbone interact. energy: -0.458 local terms energy: -109.482707 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -30.186 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: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -342.535695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.535695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.535695 (E_RNA) where: Base-Base interactions energy: -236.102 where: short stacking energy: -107.597 Base-Backbone interact. energy: -0.730 local terms energy: -105.703581 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -28.844 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -299.128545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.128545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.128545 (E_RNA) where: Base-Base interactions energy: -195.238 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.326 local terms energy: -103.564577 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -23.992 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -308.484099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.484099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.484099 (E_RNA) where: Base-Base interactions energy: -208.271 where: short stacking energy: -95.922 Base-Backbone interact. energy: -0.146 local terms energy: -100.067240 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -26.811 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: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -286.662779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.662779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.662779 (E_RNA) where: Base-Base interactions energy: -198.359 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.130 local terms energy: -88.173982 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -25.584 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: 129 Temperature: 1.150000 Total energy: -280.163632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.163632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.163632 (E_RNA) where: Base-Base interactions energy: -191.088 where: short stacking energy: -80.705 Base-Backbone interact. energy: 2.709 local terms energy: -91.783956 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -18.802 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -241.463757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.463757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.463757 (E_RNA) where: Base-Base interactions energy: -171.366 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.077 local terms energy: -70.020825 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -12.255 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: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -116.354396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.354396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.354396 (E_RNA) where: Base-Base interactions energy: -49.212 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.507 local terms energy: -66.635969 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -1.593 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -108.677596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.677596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.677596 (E_RNA) where: Base-Base interactions energy: -38.861 where: short stacking energy: -33.252 Base-Backbone interact. energy: -0.532 local terms energy: -69.285306 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -6.532 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: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -109.871399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.871399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.871399 (E_RNA) where: Base-Base interactions energy: -45.022 where: short stacking energy: -39.993 Base-Backbone interact. energy: -0.531 local terms energy: -64.317639 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -4.001 tors. eta vs tors. theta energy: 0.817 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -344.240957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.240957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.240957 (E_RNA) where: Base-Base interactions energy: -229.307 where: short stacking energy: -103.090 Base-Backbone interact. energy: -0.738 local terms energy: -114.195388 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -33.417 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: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -337.133925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.133925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.133925 (E_RNA) where: Base-Base interactions energy: -222.993 where: short stacking energy: -104.013 Base-Backbone interact. energy: -0.003 local terms energy: -114.138114 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -32.805 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -316.355532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.355532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.355532 (E_RNA) where: Base-Base interactions energy: -224.501 where: short stacking energy: -96.410 Base-Backbone interact. energy: -0.003 local terms energy: -91.851274 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -25.052 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: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -291.693784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.693784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.693784 (E_RNA) where: Base-Base interactions energy: -200.737 where: short stacking energy: -100.214 Base-Backbone interact. energy: -0.597 local terms energy: -90.359822 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -22.414 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -277.419302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.419302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.419302 (E_RNA) where: Base-Base interactions energy: -179.774 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.128 local terms energy: -97.516890 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -21.299 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: 130 Temperature: 1.150000 Total energy: -266.279725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.279725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.279725 (E_RNA) where: Base-Base interactions energy: -173.953 where: short stacking energy: -78.301 Base-Backbone interact. energy: -0.040 local terms energy: -92.287173 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -19.035 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -260.722103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.722103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.722103 (E_RNA) where: Base-Base interactions energy: -173.625 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.353 local terms energy: -86.743971 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -23.531 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -108.473228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.473228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.473228 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -39.389 Base-Backbone interact. energy: 0.551 local terms energy: -63.754008 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -2.392 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -120.786856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.786856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.786856 (E_RNA) where: Base-Base interactions energy: -50.645 where: short stacking energy: -39.999 Base-Backbone interact. energy: 0.461 local terms energy: -70.602826 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -0.763 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -119.828665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.828665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.828665 (E_RNA) where: Base-Base interactions energy: -55.559 where: short stacking energy: -33.292 Base-Backbone interact. energy: -0.018 local terms energy: -64.251773 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -11.047 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -5.108 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -338.849800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.849800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.849800 (E_RNA) where: Base-Base interactions energy: -226.864 where: short stacking energy: -108.037 Base-Backbone interact. energy: 0.595 local terms energy: -112.580178 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -32.876 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: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -311.735833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.735833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.735833 (E_RNA) where: Base-Base interactions energy: -206.782 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.047 local terms energy: -104.907335 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -26.951 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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -338.441898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.441898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.441898 (E_RNA) where: Base-Base interactions energy: -227.840 where: short stacking energy: -98.650 Base-Backbone interact. energy: -0.093 local terms energy: -110.509868 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -29.303 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: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -306.235077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.235077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.235077 (E_RNA) where: Base-Base interactions energy: -205.579 where: short stacking energy: -91.211 Base-Backbone interact. energy: -0.502 local terms energy: -100.153949 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -25.632 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -283.222623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.222623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.222623 (E_RNA) where: Base-Base interactions energy: -186.821 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.146 local terms energy: -96.255481 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -15.030 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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -276.302359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.302359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.302359 (E_RNA) where: Base-Base interactions energy: -183.021 where: short stacking energy: -76.770 Base-Backbone interact. energy: -0.237 local terms energy: -93.044823 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -20.075 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -251.901879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.901879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.901879 (E_RNA) where: Base-Base interactions energy: -157.608 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.448 local terms energy: -93.845094 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -22.213 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: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -122.758684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.758684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.758684 (E_RNA) where: Base-Base interactions energy: -65.054 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.397 local terms energy: -57.307285 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -2.749 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: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -109.761634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.761634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.761634 (E_RNA) where: Base-Base interactions energy: -39.880 where: short stacking energy: -34.690 Base-Backbone interact. energy: 0.131 local terms energy: -70.012755 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -2.448 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -109.805333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.805333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.805333 (E_RNA) where: Base-Base interactions energy: -46.458 where: short stacking energy: -40.224 Base-Backbone interact. energy: -0.165 local terms energy: -63.182212 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -4.462 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: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -322.292926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.292926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.292926 (E_RNA) where: Base-Base interactions energy: -220.795 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.254 local terms energy: -101.243192 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -25.860 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -326.059863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.059863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.059863 (E_RNA) where: Base-Base interactions energy: -214.696 where: short stacking energy: -99.128 Base-Backbone interact. energy: -0.587 local terms energy: -110.776773 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -30.697 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -319.704551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.704551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.704551 (E_RNA) where: Base-Base interactions energy: -223.752 where: short stacking energy: -92.267 Base-Backbone interact. energy: -1.346 local terms energy: -94.605633 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -23.647 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: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -323.199027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.199027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.199027 (E_RNA) where: Base-Base interactions energy: -225.599 where: short stacking energy: -98.530 Base-Backbone interact. energy: -0.017 local terms energy: -97.583736 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -25.839 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -264.638801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.638801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.638801 (E_RNA) where: Base-Base interactions energy: -173.478 where: short stacking energy: -73.181 Base-Backbone interact. energy: 0.360 local terms energy: -91.520406 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -15.259 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: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -284.594651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.594651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.594651 (E_RNA) where: Base-Base interactions energy: -188.202 where: short stacking energy: -91.011 Base-Backbone interact. energy: 1.880 local terms energy: -98.272143 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -26.945 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: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -238.359852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.359852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.359852 (E_RNA) where: Base-Base interactions energy: -156.254 where: short stacking energy: -68.152 Base-Backbone interact. energy: -0.284 local terms energy: -81.821947 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -14.917 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: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -140.376415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.376415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.376415 (E_RNA) where: Base-Base interactions energy: -66.165 where: short stacking energy: -45.151 Base-Backbone interact. energy: 0.291 local terms energy: -74.503312 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -3.307 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: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -108.066211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.066211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.066211 (E_RNA) where: Base-Base interactions energy: -38.850 where: short stacking energy: -36.758 Base-Backbone interact. energy: 0.971 local terms energy: -70.187042 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -2.433 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -104.197690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.197690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.197690 (E_RNA) where: Base-Base interactions energy: -47.166 where: short stacking energy: -33.296 Base-Backbone interact. energy: -0.490 local terms energy: -56.542432 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -0.954 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -328.545814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.545814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.545814 (E_RNA) where: Base-Base interactions energy: -222.468 where: short stacking energy: -99.067 Base-Backbone interact. energy: -2.111 local terms energy: -103.965840 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -30.313 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: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -339.233335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.233335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.233335 (E_RNA) where: Base-Base interactions energy: -233.776 where: short stacking energy: -105.760 Base-Backbone interact. energy: -0.709 local terms energy: -104.748609 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -27.892 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -321.123316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.123316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.123316 (E_RNA) where: Base-Base interactions energy: -216.524 where: short stacking energy: -101.412 Base-Backbone interact. energy: -0.580 local terms energy: -104.019520 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -26.976 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -336.810061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.810061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.810061 (E_RNA) where: Base-Base interactions energy: -231.291 where: short stacking energy: -105.941 Base-Backbone interact. energy: -0.115 local terms energy: -105.403619 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -30.886 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -292.509590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.509590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.509590 (E_RNA) where: Base-Base interactions energy: -193.985 where: short stacking energy: -85.989 Base-Backbone interact. energy: -0.329 local terms energy: -98.195485 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -21.297 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -279.493460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.493460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.493460 (E_RNA) where: Base-Base interactions energy: -197.961 where: short stacking energy: -96.996 Base-Backbone interact. energy: 1.591 local terms energy: -83.123466 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -19.721 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: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -225.243592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.243592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.243592 (E_RNA) where: Base-Base interactions energy: -149.399 where: short stacking energy: -57.377 Base-Backbone interact. energy: 1.296 local terms energy: -77.140594 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -5.737 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -120.026914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.026914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.026914 (E_RNA) where: Base-Base interactions energy: -49.289 where: short stacking energy: -49.289 Base-Backbone interact. energy: 0.174 local terms energy: -70.912865 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -9.994 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: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -108.334623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.334623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.334623 (E_RNA) where: Base-Base interactions energy: -48.279 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.109 local terms energy: -59.946790 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: 0.988 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -100.932185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.932185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.932185 (E_RNA) where: Base-Base interactions energy: -36.010 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.005 local terms energy: -64.916508 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -3.041 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -346.047673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.047673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.047673 (E_RNA) where: Base-Base interactions energy: -236.800 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.324 local terms energy: -108.923435 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -32.152 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: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -320.430400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.430400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.430400 (E_RNA) where: Base-Base interactions energy: -218.739 where: short stacking energy: -101.846 Base-Backbone interact. energy: -0.004 local terms energy: -101.687666 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -25.000 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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -316.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.120667 (E_RNA) where: Base-Base interactions energy: -215.691 where: short stacking energy: -101.082 Base-Backbone interact. energy: -1.946 local terms energy: -98.483186 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -28.647 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -323.743831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.743831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.743831 (E_RNA) where: Base-Base interactions energy: -215.917 where: short stacking energy: -100.814 Base-Backbone interact. energy: -0.017 local terms energy: -107.810338 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -31.508 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -297.977647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.977647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.977647 (E_RNA) where: Base-Base interactions energy: -198.738 where: short stacking energy: -75.075 Base-Backbone interact. energy: -0.736 local terms energy: -98.502855 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -22.548 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -259.465104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.465104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.465104 (E_RNA) where: Base-Base interactions energy: -179.013 where: short stacking energy: -82.371 Base-Backbone interact. energy: -0.247 local terms energy: -80.205235 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -22.197 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: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -221.248701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.248701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.248701 (E_RNA) where: Base-Base interactions energy: -147.866 where: short stacking energy: -61.162 Base-Backbone interact. energy: -0.677 local terms energy: -72.705949 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -12.400 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -120.527807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.527807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.527807 (E_RNA) where: Base-Base interactions energy: -48.797 where: short stacking energy: -43.599 Base-Backbone interact. energy: -0.209 local terms energy: -71.521753 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -8.604 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -117.223565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.223565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.223565 (E_RNA) where: Base-Base interactions energy: -56.140 where: short stacking energy: -48.768 Base-Backbone interact. energy: 5.945 local terms energy: -67.029300 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -4.964 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -102.706133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.706133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.706133 (E_RNA) where: Base-Base interactions energy: -32.423 where: short stacking energy: -30.654 Base-Backbone interact. energy: -0.585 local terms energy: -69.697923 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -1.155 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -343.057546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.057546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.057546 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.716 local terms energy: -111.189478 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -30.057 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: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -328.969694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.969694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.969694 (E_RNA) where: Base-Base interactions energy: -223.715 where: short stacking energy: -92.335 Base-Backbone interact. energy: -0.973 local terms energy: -104.282127 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -23.113 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -312.481747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.481747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.481747 (E_RNA) where: Base-Base interactions energy: -201.744 where: short stacking energy: -90.041 Base-Backbone interact. energy: -2.663 local terms energy: -108.075224 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -24.515 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: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -303.757918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.757918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.757918 (E_RNA) where: Base-Base interactions energy: -212.628 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.170 local terms energy: -90.959589 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -18.891 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -327.235395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.235395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.235395 (E_RNA) where: Base-Base interactions energy: -229.191 where: short stacking energy: -104.408 Base-Backbone interact. energy: -0.353 local terms energy: -97.692222 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -28.399 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: 135 Temperature: 1.150000 Total energy: -217.768283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.768283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.768283 (E_RNA) where: Base-Base interactions energy: -143.327 where: short stacking energy: -55.420 Base-Backbone interact. energy: 0.594 local terms energy: -75.034908 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -9.129 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -16.909 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: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -244.159252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.159252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.159252 (E_RNA) where: Base-Base interactions energy: -149.986 where: short stacking energy: -79.857 Base-Backbone interact. energy: -0.239 local terms energy: -93.934056 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -15.589 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: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -122.989019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.989019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.989019 (E_RNA) where: Base-Base interactions energy: -53.637 where: short stacking energy: -48.579 Base-Backbone interact. energy: -0.381 local terms energy: -68.971201 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -3.318 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: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -114.759304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.759304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.759304 (E_RNA) where: Base-Base interactions energy: -41.775 where: short stacking energy: -41.775 Base-Backbone interact. energy: -0.294 local terms energy: -72.691128 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -9.698 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -106.356952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.356952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.356952 (E_RNA) where: Base-Base interactions energy: -40.334 where: short stacking energy: -38.552 Base-Backbone interact. energy: -0.472 local terms energy: -65.550650 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -6.548 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: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -330.927222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.927222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.927222 (E_RNA) where: Base-Base interactions energy: -230.122 where: short stacking energy: -103.339 Base-Backbone interact. energy: -0.162 local terms energy: -100.643317 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -25.839 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: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -341.017391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.017391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.017391 (E_RNA) where: Base-Base interactions energy: -232.680 where: short stacking energy: -107.109 Base-Backbone interact. energy: -0.002 local terms energy: -108.335956 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -30.097 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -311.309860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.309860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.309860 (E_RNA) where: Base-Base interactions energy: -203.779 where: short stacking energy: -93.579 Base-Backbone interact. energy: -0.116 local terms energy: -107.415407 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -25.396 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: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -297.872649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.872649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.872649 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.427 local terms energy: -88.430843 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -21.751 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -320.120212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.120212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.120212 (E_RNA) where: Base-Base interactions energy: -221.590 where: short stacking energy: -100.240 Base-Backbone interact. energy: -0.788 local terms energy: -97.742197 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -31.652 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: 136 Temperature: 1.150000 Total energy: -211.638243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.638243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.638243 (E_RNA) where: Base-Base interactions energy: -124.327 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.915 local terms energy: -86.396264 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -12.519 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -226.095898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.095898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.095898 (E_RNA) where: Base-Base interactions energy: -142.181 where: short stacking energy: -59.114 Base-Backbone interact. energy: -0.619 local terms energy: -83.295809 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -15.373 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -122.907997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.907997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.907997 (E_RNA) where: Base-Base interactions energy: -47.587 where: short stacking energy: -38.163 Base-Backbone interact. energy: 0.591 local terms energy: -75.911813 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -11.537 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: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -122.903188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.903188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.903188 (E_RNA) where: Base-Base interactions energy: -48.758 where: short stacking energy: -46.055 Base-Backbone interact. energy: -0.261 local terms energy: -73.883867 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -9.376 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: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -102.440069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.440069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.440069 (E_RNA) where: Base-Base interactions energy: -47.623 where: short stacking energy: -37.670 Base-Backbone interact. energy: -0.070 local terms energy: -54.747152 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -4.445 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: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -327.172959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.172959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.172959 (E_RNA) where: Base-Base interactions energy: -226.605 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.074 local terms energy: -100.493933 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -23.160 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: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -310.939716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.939716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.939716 (E_RNA) where: Base-Base interactions energy: -215.492 where: short stacking energy: -102.304 Base-Backbone interact. energy: -0.516 local terms energy: -94.932303 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -25.946 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: 137 Temperature: 1.000000 Total energy: -327.052848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.052848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.052848 (E_RNA) where: Base-Base interactions energy: -216.701 where: short stacking energy: -96.579 Base-Backbone interact. energy: -0.104 local terms energy: -110.247523 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -28.625 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -330.016060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.016060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.016060 (E_RNA) where: Base-Base interactions energy: -218.975 where: short stacking energy: -100.016 Base-Backbone interact. energy: -0.640 local terms energy: -110.400984 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -32.179 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -298.056653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.056653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.056653 (E_RNA) where: Base-Base interactions energy: -198.736 where: short stacking energy: -81.973 Base-Backbone interact. energy: -3.307 local terms energy: -96.013595 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -17.651 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: 137 Temperature: 1.150000 Total energy: -231.610485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.610485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.610485 (E_RNA) where: Base-Base interactions energy: -144.352 where: short stacking energy: -66.156 Base-Backbone interact. energy: -0.445 local terms energy: -86.813823 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -17.509 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: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -218.992581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.992581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.992581 (E_RNA) where: Base-Base interactions energy: -126.013 where: short stacking energy: -64.115 Base-Backbone interact. energy: -0.292 local terms energy: -92.687371 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -18.867 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: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -120.801118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.801118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.801118 (E_RNA) where: Base-Base interactions energy: -44.306 where: short stacking energy: -42.921 Base-Backbone interact. energy: -0.268 local terms energy: -76.226621 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -9.137 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: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -104.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.689535 (E_RNA) where: Base-Base interactions energy: -36.072 where: short stacking energy: -36.072 Base-Backbone interact. energy: -0.439 local terms energy: -68.178564 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -1.753 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: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -106.004101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.004101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.004101 (E_RNA) where: Base-Base interactions energy: -36.297 where: short stacking energy: -34.691 Base-Backbone interact. energy: -0.282 local terms energy: -69.425263 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -1.025 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: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -325.059206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.059206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.059206 (E_RNA) where: Base-Base interactions energy: -217.017 where: short stacking energy: -101.556 Base-Backbone interact. energy: -0.096 local terms energy: -107.946742 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -28.884 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: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -326.753841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.753841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.753841 (E_RNA) where: Base-Base interactions energy: -227.175 where: short stacking energy: -104.783 Base-Backbone interact. energy: -0.057 local terms energy: -99.522027 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -26.519 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -342.835590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.835590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.835590 (E_RNA) where: Base-Base interactions energy: -229.636 where: short stacking energy: -104.156 Base-Backbone interact. energy: -0.546 local terms energy: -112.653306 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -33.842 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -321.496938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.496938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.496938 (E_RNA) where: Base-Base interactions energy: -211.145 where: short stacking energy: -88.286 Base-Backbone interact. energy: -0.789 local terms energy: -109.562932 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -31.341 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -283.171705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.171705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.171705 (E_RNA) where: Base-Base interactions energy: -183.648 where: short stacking energy: -92.837 Base-Backbone interact. energy: -0.660 local terms energy: -98.864263 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -23.405 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: 138 Temperature: 1.150000 Total energy: -231.271781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.271781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.271781 (E_RNA) where: Base-Base interactions energy: -145.980 where: short stacking energy: -78.181 Base-Backbone interact. energy: -0.339 local terms energy: -84.952317 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -18.717 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: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -199.721893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.721893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.721893 (E_RNA) where: Base-Base interactions energy: -126.023 where: short stacking energy: -60.914 Base-Backbone interact. energy: -0.710 local terms energy: -72.988923 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -9.978 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -119.483377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.483377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.483377 (E_RNA) where: Base-Base interactions energy: -44.044 where: short stacking energy: -35.253 Base-Backbone interact. energy: 0.056 local terms energy: -75.495651 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -3.079 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -120.790112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.790112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.790112 (E_RNA) where: Base-Base interactions energy: -48.590 where: short stacking energy: -31.299 Base-Backbone interact. energy: 1.791 local terms energy: -73.990832 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -3.524 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -100.216756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.216756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.216756 (E_RNA) where: Base-Base interactions energy: -30.450 where: short stacking energy: -29.677 Base-Backbone interact. energy: 0.129 local terms energy: -69.896056 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -3.091 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: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -332.743243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.743243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.743243 (E_RNA) where: Base-Base interactions energy: -220.666 where: short stacking energy: -103.952 Base-Backbone interact. energy: -2.234 local terms energy: -109.843908 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -30.498 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: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -346.982487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.982487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.982487 (E_RNA) where: Base-Base interactions energy: -232.769 where: short stacking energy: -98.239 Base-Backbone interact. energy: -0.117 local terms energy: -114.096072 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -31.422 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -301.650020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.650020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.650020 (E_RNA) where: Base-Base interactions energy: -195.883 where: short stacking energy: -88.380 Base-Backbone interact. energy: -0.670 local terms energy: -105.097025 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -25.398 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: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -314.385183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.385183 (E_RNA) where: Base-Base interactions energy: -208.264 where: short stacking energy: -84.938 Base-Backbone interact. energy: -0.267 local terms energy: -105.854511 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -23.179 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -285.084677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.084677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.084677 (E_RNA) where: Base-Base interactions energy: -200.554 where: short stacking energy: -87.398 Base-Backbone interact. energy: -0.150 local terms energy: -84.381172 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -20.122 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -221.031617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.031617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.031617 (E_RNA) where: Base-Base interactions energy: -144.090 where: short stacking energy: -69.701 Base-Backbone interact. energy: -0.572 local terms energy: -76.369355 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -16.637 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: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -202.273004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.273004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.273004 (E_RNA) where: Base-Base interactions energy: -124.556 where: short stacking energy: -60.760 Base-Backbone interact. energy: -0.645 local terms energy: -77.071281 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -14.675 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: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -117.789825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.789825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.789825 (E_RNA) where: Base-Base interactions energy: -48.258 where: short stacking energy: -33.888 Base-Backbone interact. energy: -0.366 local terms energy: -69.166153 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -0.908 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: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -102.596792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.596792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.596792 (E_RNA) where: Base-Base interactions energy: -49.874 where: short stacking energy: -38.630 Base-Backbone interact. energy: -0.342 local terms energy: -52.381251 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: 2.194 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -110.059349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.059349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.059349 (E_RNA) where: Base-Base interactions energy: -48.442 where: short stacking energy: -32.310 Base-Backbone interact. energy: -0.510 local terms energy: -61.107179 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -2.299 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -355.942575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.942575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.942575 (E_RNA) where: Base-Base interactions energy: -238.708 where: short stacking energy: -109.222 Base-Backbone interact. energy: -0.382 local terms energy: -116.852217 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -35.246 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -323.440926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.440926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.440926 (E_RNA) where: Base-Base interactions energy: -216.896 where: short stacking energy: -95.353 Base-Backbone interact. energy: -0.009 local terms energy: -106.536037 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -27.780 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: 140 Temperature: 1.000000 Total energy: -320.576579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.576579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.576579 (E_RNA) where: Base-Base interactions energy: -219.285 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.440 local terms energy: -100.851573 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -24.296 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: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -294.345611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.345611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.345611 (E_RNA) where: Base-Base interactions energy: -192.370 where: short stacking energy: -91.251 Base-Backbone interact. energy: -0.105 local terms energy: -101.869914 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -26.034 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -282.378765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.378765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.378765 (E_RNA) where: Base-Base interactions energy: -185.845 where: short stacking energy: -88.193 Base-Backbone interact. energy: -0.254 local terms energy: -96.280558 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -25.251 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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -263.464856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.464856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.464856 (E_RNA) where: Base-Base interactions energy: -168.913 where: short stacking energy: -86.496 Base-Backbone interact. energy: -0.507 local terms energy: -94.044511 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -19.678 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -198.486862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.486862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.486862 (E_RNA) where: Base-Base interactions energy: -114.852 where: short stacking energy: -55.708 Base-Backbone interact. energy: -0.213 local terms energy: -83.421988 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -10.443 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: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -140.275815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.275815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.275815 (E_RNA) where: Base-Base interactions energy: -74.476 where: short stacking energy: -28.941 Base-Backbone interact. energy: -1.302 local terms energy: -64.498034 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: 0.915 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -107.937010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.937010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.937010 (E_RNA) where: Base-Base interactions energy: -35.985 where: short stacking energy: -25.021 Base-Backbone interact. energy: -1.327 local terms energy: -70.624905 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: 1.396 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: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -108.675344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.675344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.675344 (E_RNA) where: Base-Base interactions energy: -54.668 where: short stacking energy: -41.581 Base-Backbone interact. energy: -0.911 local terms energy: -53.096347 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -9.850 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -3.381 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: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -350.666334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.666334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.666334 (E_RNA) where: Base-Base interactions energy: -241.238 where: short stacking energy: -110.131 Base-Backbone interact. energy: -0.116 local terms energy: -109.312554 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -34.407 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -334.868435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.868435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.868435 (E_RNA) where: Base-Base interactions energy: -233.846 where: short stacking energy: -92.451 Base-Backbone interact. energy: -0.195 local terms energy: -100.827536 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -25.151 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: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -306.185062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.185062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.185062 (E_RNA) where: Base-Base interactions energy: -213.291 where: short stacking energy: -105.032 Base-Backbone interact. energy: -1.426 local terms energy: -91.467188 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -11.298 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -26.406 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -291.402133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.402133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.402133 (E_RNA) where: Base-Base interactions energy: -183.932 where: short stacking energy: -87.476 Base-Backbone interact. energy: -0.173 local terms energy: -107.297888 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -24.890 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -289.474371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.474371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.474371 (E_RNA) where: Base-Base interactions energy: -189.040 where: short stacking energy: -94.534 Base-Backbone interact. energy: -0.114 local terms energy: -100.320154 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -23.154 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -265.617631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.617631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.617631 (E_RNA) where: Base-Base interactions energy: -176.494 where: short stacking energy: -89.454 Base-Backbone interact. energy: -1.546 local terms energy: -87.577866 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -23.500 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: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -212.260947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.260947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.260947 (E_RNA) where: Base-Base interactions energy: -125.989 where: short stacking energy: -75.620 Base-Backbone interact. energy: -0.142 local terms energy: -86.129389 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -19.378 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: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -109.799081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.799081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.799081 (E_RNA) where: Base-Base interactions energy: -47.791 where: short stacking energy: -34.596 Base-Backbone interact. energy: -0.312 local terms energy: -61.696624 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: 0.492 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -110.277605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.277605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.277605 (E_RNA) where: Base-Base interactions energy: -46.002 where: short stacking energy: -25.683 Base-Backbone interact. energy: -2.157 local terms energy: -62.118224 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -2.985 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -105.897785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.897785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.897785 (E_RNA) where: Base-Base interactions energy: -54.336 where: short stacking energy: -36.109 Base-Backbone interact. energy: -0.151 local terms energy: -51.410562 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -0.203 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: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -345.627038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.627038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.627038 (E_RNA) where: Base-Base interactions energy: -230.520 where: short stacking energy: -99.566 Base-Backbone interact. energy: -0.869 local terms energy: -114.238481 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -30.698 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: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -335.627312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.627312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.627312 (E_RNA) where: Base-Base interactions energy: -235.141 where: short stacking energy: -102.753 Base-Backbone interact. energy: -0.015 local terms energy: -100.470664 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -25.655 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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -303.079119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.079119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.079119 (E_RNA) where: Base-Base interactions energy: -195.227 where: short stacking energy: -87.592 Base-Backbone interact. energy: -0.155 local terms energy: -107.697094 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -29.721 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -302.202732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.202732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.202732 (E_RNA) where: Base-Base interactions energy: -211.420 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.009 local terms energy: -90.774073 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -23.915 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: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -290.688320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.688320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.688320 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -101.791 Base-Backbone interact. energy: 1.741 local terms energy: -93.893456 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -27.600 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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -274.082992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.082992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.082992 (E_RNA) where: Base-Base interactions energy: -184.184 where: short stacking energy: -87.711 Base-Backbone interact. energy: 0.866 local terms energy: -90.765140 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -19.560 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -204.818635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.818635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.818635 (E_RNA) where: Base-Base interactions energy: -121.896 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.779 local terms energy: -82.143882 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -22.707 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: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -107.873783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.873783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.873783 (E_RNA) where: Base-Base interactions energy: -38.925 where: short stacking energy: -38.925 Base-Backbone interact. energy: -0.107 local terms energy: -68.841086 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -5.257 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -111.684835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.684835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.684835 (E_RNA) where: Base-Base interactions energy: -39.761 where: short stacking energy: -38.423 Base-Backbone interact. energy: 0.822 local terms energy: -72.746113 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -2.262 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: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -114.630244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.630244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.630244 (E_RNA) where: Base-Base interactions energy: -49.222 where: short stacking energy: -48.212 Base-Backbone interact. energy: 0.131 local terms energy: -65.539282 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -7.196 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: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -341.032332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.032332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.032332 (E_RNA) where: Base-Base interactions energy: -229.617 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.202 local terms energy: -111.213087 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -28.881 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -341.415562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.415562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.415562 (E_RNA) where: Base-Base interactions energy: -229.279 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.005 local terms energy: -112.131892 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -33.745 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: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -313.074320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.074320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.074320 (E_RNA) where: Base-Base interactions energy: -208.567 where: short stacking energy: -93.821 Base-Backbone interact. energy: -0.232 local terms energy: -104.275853 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -27.019 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -302.176647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.176647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.176647 (E_RNA) where: Base-Base interactions energy: -206.666 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.962 local terms energy: -94.548201 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -27.523 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -295.709962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.709962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.709962 (E_RNA) where: Base-Base interactions energy: -197.018 where: short stacking energy: -96.551 Base-Backbone interact. energy: -0.024 local terms energy: -98.667682 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -26.322 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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -276.307089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.307089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.307089 (E_RNA) where: Base-Base interactions energy: -197.412 where: short stacking energy: -86.030 Base-Backbone interact. energy: -0.163 local terms energy: -78.732680 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -19.487 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -251.344314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.344314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.344314 (E_RNA) where: Base-Base interactions energy: -159.942 where: short stacking energy: -77.646 Base-Backbone interact. energy: -0.257 local terms energy: -91.144981 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -21.589 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -116.390886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.390886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.390886 (E_RNA) where: Base-Base interactions energy: -50.105 where: short stacking energy: -50.105 Base-Backbone interact. energy: -0.249 local terms energy: -66.036231 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -7.087 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: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -129.817044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.817044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.817044 (E_RNA) where: Base-Base interactions energy: -63.176 where: short stacking energy: -62.644 Base-Backbone interact. energy: 0.803 local terms energy: -67.443703 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -2.405 tors. eta vs tors. theta energy: -9.281 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -121.790764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.790764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.790764 (E_RNA) where: Base-Base interactions energy: -53.281 where: short stacking energy: -39.172 Base-Backbone interact. energy: -0.679 local terms energy: -67.829869 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: 0.532 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -352.569756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.569756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.569756 (E_RNA) where: Base-Base interactions energy: -244.670 where: short stacking energy: -103.796 Base-Backbone interact. energy: -0.001 local terms energy: -107.899095 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -31.962 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -331.364637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.364637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.364637 (E_RNA) where: Base-Base interactions energy: -224.515 where: short stacking energy: -97.308 Base-Backbone interact. energy: -0.011 local terms energy: -106.838214 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -26.176 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: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -304.253810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.253810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.253810 (E_RNA) where: Base-Base interactions energy: -198.711 where: short stacking energy: -104.478 Base-Backbone interact. energy: -0.048 local terms energy: -105.494771 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -26.176 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -289.858707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.858707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.858707 (E_RNA) where: Base-Base interactions energy: -180.444 where: short stacking energy: -84.308 Base-Backbone interact. energy: -0.024 local terms energy: -109.391229 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -30.342 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -306.610710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.610710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.610710 (E_RNA) where: Base-Base interactions energy: -207.385 where: short stacking energy: -87.389 Base-Backbone interact. energy: -0.042 local terms energy: -99.183675 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -23.279 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -240.996298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.996298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.996298 (E_RNA) where: Base-Base interactions energy: -158.877 where: short stacking energy: -71.877 Base-Backbone interact. energy: -0.780 local terms energy: -81.338709 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -16.093 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: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -250.062484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.062484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.062484 (E_RNA) where: Base-Base interactions energy: -158.279 where: short stacking energy: -70.046 Base-Backbone interact. energy: -0.649 local terms energy: -91.134332 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -21.578 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: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -138.785567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.785567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.785567 (E_RNA) where: Base-Base interactions energy: -63.372 where: short stacking energy: -52.441 Base-Backbone interact. energy: -0.204 local terms energy: -75.210290 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -10.156 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -124.007795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.007795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.007795 (E_RNA) where: Base-Base interactions energy: -55.073 where: short stacking energy: -42.751 Base-Backbone interact. energy: -0.236 local terms energy: -68.698299 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -0.505 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: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -96.392126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.392126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.392126 (E_RNA) where: Base-Base interactions energy: -31.746 where: short stacking energy: -29.612 Base-Backbone interact. energy: 0.257 local terms energy: -64.902893 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: 2.531 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: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -341.018738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.018738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.018738 (E_RNA) where: Base-Base interactions energy: -230.785 where: short stacking energy: -105.967 Base-Backbone interact. energy: -0.515 local terms energy: -109.719280 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -30.767 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: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -310.735744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.735744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.735744 (E_RNA) where: Base-Base interactions energy: -206.844 where: short stacking energy: -103.277 Base-Backbone interact. energy: -0.072 local terms energy: -103.819585 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -23.673 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: 145 Temperature: 1.000000 Total energy: -324.633850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.633850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.633850 (E_RNA) where: Base-Base interactions energy: -221.144 where: short stacking energy: -102.566 Base-Backbone interact. energy: 0.909 local terms energy: -104.398915 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -28.715 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -302.052000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.052000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.052000 (E_RNA) where: Base-Base interactions energy: -210.241 where: short stacking energy: -77.141 Base-Backbone interact. energy: -1.537 local terms energy: -90.273992 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -20.195 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: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -282.305036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.305036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.305036 (E_RNA) where: Base-Base interactions energy: -183.307 where: short stacking energy: -80.589 Base-Backbone interact. energy: -1.080 local terms energy: -97.917727 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -25.852 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: 145 Temperature: 1.150000 Total energy: -262.676275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.676275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.676275 (E_RNA) where: Base-Base interactions energy: -171.997 where: short stacking energy: -80.394 Base-Backbone interact. energy: -0.399 local terms energy: -90.281046 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -15.370 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: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -256.331481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.331481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.331481 (E_RNA) where: Base-Base interactions energy: -166.330 where: short stacking energy: -71.470 Base-Backbone interact. energy: -0.300 local terms energy: -89.701469 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -16.337 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -125.986454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.986454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.986454 (E_RNA) where: Base-Base interactions energy: -55.937 where: short stacking energy: -41.371 Base-Backbone interact. energy: 0.554 local terms energy: -70.602969 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -1.452 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -135.852096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.852096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.852096 (E_RNA) where: Base-Base interactions energy: -68.487 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.532 local terms energy: -66.833844 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -4.173 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: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -100.201777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.201777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.201777 (E_RNA) where: Base-Base interactions energy: -36.731 where: short stacking energy: -30.454 Base-Backbone interact. energy: -0.084 local terms energy: -63.386265 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: 0.918 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -335.994909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.994909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.994909 (E_RNA) where: Base-Base interactions energy: -226.629 where: short stacking energy: -98.462 Base-Backbone interact. energy: 0.404 local terms energy: -109.769487 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -29.159 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -303.565506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.565506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.565506 (E_RNA) where: Base-Base interactions energy: -197.204 where: short stacking energy: -96.846 Base-Backbone interact. energy: -0.019 local terms energy: -106.343191 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -26.514 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: 146 Temperature: 1.000000 Total energy: -329.167473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.167473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.167473 (E_RNA) where: Base-Base interactions energy: -222.712 where: short stacking energy: -108.158 Base-Backbone interact. energy: 0.343 local terms energy: -106.798996 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -31.408 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: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -301.439643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.439643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.439643 (E_RNA) where: Base-Base interactions energy: -210.960 where: short stacking energy: -84.628 Base-Backbone interact. energy: -1.645 local terms energy: -88.834703 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -19.173 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -276.199920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.199920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.199920 (E_RNA) where: Base-Base interactions energy: -181.898 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.526 local terms energy: -93.775405 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -21.255 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -262.693692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.693692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.693692 (E_RNA) where: Base-Base interactions energy: -176.581 where: short stacking energy: -76.977 Base-Backbone interact. energy: 1.181 local terms energy: -87.294038 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -16.306 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: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -260.403224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.403224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.403224 (E_RNA) where: Base-Base interactions energy: -173.599 where: short stacking energy: -81.094 Base-Backbone interact. energy: 1.090 local terms energy: -87.894785 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -17.137 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: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -110.791592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.791592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.791592 (E_RNA) where: Base-Base interactions energy: -45.209 where: short stacking energy: -44.912 Base-Backbone interact. energy: -0.292 local terms energy: -65.290213 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -2.138 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: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -108.964700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.964700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.964700 (E_RNA) where: Base-Base interactions energy: -47.531 where: short stacking energy: -43.647 Base-Backbone interact. energy: -0.316 local terms energy: -61.118371 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -2.732 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: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -108.386107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.386107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.386107 (E_RNA) where: Base-Base interactions energy: -52.403 where: short stacking energy: -26.738 Base-Backbone interact. energy: -0.627 local terms energy: -55.355731 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -2.469 tors. eta vs tors. theta energy: -1.327 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: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -342.700011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.700011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.700011 (E_RNA) where: Base-Base interactions energy: -234.517 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.317 local terms energy: -107.865842 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -26.156 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: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -338.699950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.699950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.699950 (E_RNA) where: Base-Base interactions energy: -230.249 where: short stacking energy: -97.359 Base-Backbone interact. energy: 0.344 local terms energy: -108.795195 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -28.101 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -298.584241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.584241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.584241 (E_RNA) where: Base-Base interactions energy: -200.812 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.134 local terms energy: -97.638185 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -21.812 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -311.518077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.518077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.518077 (E_RNA) where: Base-Base interactions energy: -220.254 where: short stacking energy: -97.513 Base-Backbone interact. energy: -1.578 local terms energy: -89.686569 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -19.727 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -280.961521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.961521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.961521 (E_RNA) where: Base-Base interactions energy: -181.079 where: short stacking energy: -95.426 Base-Backbone interact. energy: -1.628 local terms energy: -98.254527 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -24.258 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -274.324826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.324826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.324826 (E_RNA) where: Base-Base interactions energy: -175.099 where: short stacking energy: -83.858 Base-Backbone interact. energy: -0.083 local terms energy: -99.142584 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -24.582 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -266.431280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.431280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.431280 (E_RNA) where: Base-Base interactions energy: -178.558 where: short stacking energy: -79.881 Base-Backbone interact. energy: -0.115 local terms energy: -87.758699 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -23.087 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: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -110.491364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.491364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.491364 (E_RNA) where: Base-Base interactions energy: -44.438 where: short stacking energy: -41.662 Base-Backbone interact. energy: -0.367 local terms energy: -65.685478 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -1.751 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: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -117.131782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.131782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.131782 (E_RNA) where: Base-Base interactions energy: -55.645 where: short stacking energy: -33.987 Base-Backbone interact. energy: 4.984 local terms energy: -66.470050 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: 4.142 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -105.916404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.916404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.916404 (E_RNA) where: Base-Base interactions energy: -50.768 where: short stacking energy: -46.043 Base-Backbone interact. energy: -0.165 local terms energy: -54.982605 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -3.854 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -340.553926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.553926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.553926 (E_RNA) where: Base-Base interactions energy: -244.978 where: short stacking energy: -101.958 Base-Backbone interact. energy: -0.089 local terms energy: -95.487574 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -28.851 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -342.823762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.823762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.823762 (E_RNA) where: Base-Base interactions energy: -235.393 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.175 local terms energy: -107.255069 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -33.107 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: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -302.476356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.476356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.476356 (E_RNA) where: Base-Base interactions energy: -202.454 where: short stacking energy: -85.237 Base-Backbone interact. energy: -0.233 local terms energy: -99.789747 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.286 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: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -294.928314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.928314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.928314 (E_RNA) where: Base-Base interactions energy: -191.578 where: short stacking energy: -88.017 Base-Backbone interact. energy: -1.074 local terms energy: -102.276803 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -24.773 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -276.443596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.443596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.443596 (E_RNA) where: Base-Base interactions energy: -181.104 where: short stacking energy: -86.720 Base-Backbone interact. energy: -0.121 local terms energy: -95.217802 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -21.676 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -273.770557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.770557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.770557 (E_RNA) where: Base-Base interactions energy: -176.747 where: short stacking energy: -75.201 Base-Backbone interact. energy: 1.028 local terms energy: -98.051717 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -23.002 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: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -256.685959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.685959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.685959 (E_RNA) where: Base-Base interactions energy: -157.948 where: short stacking energy: -76.951 Base-Backbone interact. energy: -1.130 local terms energy: -97.607402 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -21.028 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: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -124.466753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.466753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.466753 (E_RNA) where: Base-Base interactions energy: -48.817 where: short stacking energy: -36.824 Base-Backbone interact. energy: -0.299 local terms energy: -75.350643 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -4.389 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: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -115.475002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.475002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.475002 (E_RNA) where: Base-Base interactions energy: -48.168 where: short stacking energy: -29.870 Base-Backbone interact. energy: -0.230 local terms energy: -67.077771 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -5.995 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: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -107.284265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.284265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.284265 (E_RNA) where: Base-Base interactions energy: -61.650 where: short stacking energy: -54.195 Base-Backbone interact. energy: 2.181 local terms energy: -47.815880 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -13.175 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -2.510 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -340.561670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.561670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.561670 (E_RNA) where: Base-Base interactions energy: -234.507 where: short stacking energy: -103.512 Base-Backbone interact. energy: -0.398 local terms energy: -105.656605 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -30.378 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: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -333.314139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.314139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.314139 (E_RNA) where: Base-Base interactions energy: -235.196 where: short stacking energy: -97.611 Base-Backbone interact. energy: 0.159 local terms energy: -98.277033 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -28.445 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -309.426524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.426524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.426524 (E_RNA) where: Base-Base interactions energy: -206.749 where: short stacking energy: -85.938 Base-Backbone interact. energy: -0.981 local terms energy: -101.696289 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -23.522 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -295.999904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.999904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.999904 (E_RNA) where: Base-Base interactions energy: -196.364 where: short stacking energy: -100.897 Base-Backbone interact. energy: -0.047 local terms energy: -99.588317 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -28.787 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: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -289.976658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.976658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.976658 (E_RNA) where: Base-Base interactions energy: -181.451 where: short stacking energy: -88.640 Base-Backbone interact. energy: -0.138 local terms energy: -108.387271 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -27.102 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -259.802913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.802913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.802913 (E_RNA) where: Base-Base interactions energy: -160.438 where: short stacking energy: -75.728 Base-Backbone interact. energy: -0.158 local terms energy: -99.206472 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -23.836 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -271.375028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.375028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.375028 (E_RNA) where: Base-Base interactions energy: -173.895 where: short stacking energy: -86.900 Base-Backbone interact. energy: 0.155 local terms energy: -97.635160 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -28.639 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -129.209917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.209917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.209917 (E_RNA) where: Base-Base interactions energy: -63.920 where: short stacking energy: -47.197 Base-Backbone interact. energy: -0.291 local terms energy: -64.998541 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -3.130 tors. eta vs tors. theta energy: -10.956 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -116.950917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.950917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.950917 (E_RNA) where: Base-Base interactions energy: -49.046 where: short stacking energy: -37.966 Base-Backbone interact. energy: -0.719 local terms energy: -67.186409 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: 0.860 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: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -111.414906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.414906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.414906 (E_RNA) where: Base-Base interactions energy: -47.393 where: short stacking energy: -37.326 Base-Backbone interact. energy: -0.437 local terms energy: -63.585204 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -0.083 tors. eta vs tors. theta energy: -5.602 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: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -349.706392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.706392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.706392 (E_RNA) where: Base-Base interactions energy: -244.254 where: short stacking energy: -99.644 Base-Backbone interact. energy: -0.016 local terms energy: -105.436623 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -29.242 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -325.546727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.546727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.546727 (E_RNA) where: Base-Base interactions energy: -223.050 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.047 local terms energy: -102.450123 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -28.329 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -301.809060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.809060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.809060 (E_RNA) where: Base-Base interactions energy: -204.259 where: short stacking energy: -98.224 Base-Backbone interact. energy: 0.027 local terms energy: -97.576439 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -22.442 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -302.389591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.389591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.389591 (E_RNA) where: Base-Base interactions energy: -206.251 where: short stacking energy: -91.359 Base-Backbone interact. energy: -1.813 local terms energy: -94.324816 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -21.241 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: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -268.946697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.946697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.946697 (E_RNA) where: Base-Base interactions energy: -179.596 where: short stacking energy: -83.141 Base-Backbone interact. energy: -0.203 local terms energy: -89.147439 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -23.935 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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -304.209314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.209314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.209314 (E_RNA) where: Base-Base interactions energy: -202.158 where: short stacking energy: -101.030 Base-Backbone interact. energy: -0.643 local terms energy: -101.408672 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -25.459 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -259.896297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.896297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.896297 (E_RNA) where: Base-Base interactions energy: -173.794 where: short stacking energy: -74.808 Base-Backbone interact. energy: -0.329 local terms energy: -85.773487 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -16.800 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: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -124.634572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.634572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.634572 (E_RNA) where: Base-Base interactions energy: -53.157 where: short stacking energy: -52.834 Base-Backbone interact. energy: -0.193 local terms energy: -71.284332 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -6.823 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -125.091893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.091893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.091893 (E_RNA) where: Base-Base interactions energy: -58.335 where: short stacking energy: -49.533 Base-Backbone interact. energy: -0.473 local terms energy: -66.284044 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -7.868 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: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -103.526278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.526278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.526278 (E_RNA) where: Base-Base interactions energy: -30.347 where: short stacking energy: -30.308 Base-Backbone interact. energy: -0.598 local terms energy: -72.580685 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -1.888 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -338.856216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.856216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.856216 (E_RNA) where: Base-Base interactions energy: -234.424 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.694 local terms energy: -103.738044 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -27.948 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: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -310.893237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.893237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.893237 (E_RNA) where: Base-Base interactions energy: -206.399 where: short stacking energy: -108.349 Base-Backbone interact. energy: -0.170 local terms energy: -104.324110 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -27.570 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: 151 Temperature: 1.000000 Total energy: -333.285405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.285405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.285405 (E_RNA) where: Base-Base interactions energy: -223.162 where: short stacking energy: -99.128 Base-Backbone interact. energy: -0.622 local terms energy: -109.500664 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -27.927 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: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -298.527335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.527335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.527335 (E_RNA) where: Base-Base interactions energy: -198.149 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.002 local terms energy: -100.376765 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -24.675 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: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -284.436688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.436688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.436688 (E_RNA) where: Base-Base interactions energy: -188.997 where: short stacking energy: -78.515 Base-Backbone interact. energy: 1.039 local terms energy: -96.478774 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -21.643 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: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -278.163523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.163523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.163523 (E_RNA) where: Base-Base interactions energy: -189.508 where: short stacking energy: -91.033 Base-Backbone interact. energy: -0.207 local terms energy: -88.448209 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -23.223 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -260.087041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.087041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.087041 (E_RNA) where: Base-Base interactions energy: -164.145 where: short stacking energy: -72.889 Base-Backbone interact. energy: -0.567 local terms energy: -95.374473 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -20.885 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: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -114.564912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.564912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.564912 (E_RNA) where: Base-Base interactions energy: -46.173 where: short stacking energy: -38.599 Base-Backbone interact. energy: 0.289 local terms energy: -68.680159 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: 1.036 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: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -111.033956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.033956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.033956 (E_RNA) where: Base-Base interactions energy: -41.885 where: short stacking energy: -41.357 Base-Backbone interact. energy: -0.060 local terms energy: -69.089285 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -3.374 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: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -106.562018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.562018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.562018 (E_RNA) where: Base-Base interactions energy: -42.839 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.483 local terms energy: -63.239907 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -4.449 tors. eta vs tors. theta energy: -5.289 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -344.137075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.137075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.137075 (E_RNA) where: Base-Base interactions energy: -236.055 where: short stacking energy: -100.106 Base-Backbone interact. energy: -0.047 local terms energy: -108.034605 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -30.449 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -326.537368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.537368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.537368 (E_RNA) where: Base-Base interactions energy: -218.246 where: short stacking energy: -94.286 Base-Backbone interact. energy: -0.261 local terms energy: -108.030979 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -25.767 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: 152 Temperature: 1.000000 Total energy: -323.011999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.011999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.011999 (E_RNA) where: Base-Base interactions energy: -218.410 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.851 local terms energy: -103.750627 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -26.138 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: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -303.678810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.678810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.678810 (E_RNA) where: Base-Base interactions energy: -208.835 where: short stacking energy: -91.176 Base-Backbone interact. energy: -0.751 local terms energy: -94.093568 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -23.251 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: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -302.743236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.743236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.743236 (E_RNA) where: Base-Base interactions energy: -205.385 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.521 local terms energy: -96.837288 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -27.027 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -272.400288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.400288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.400288 (E_RNA) where: Base-Base interactions energy: -184.018 where: short stacking energy: -82.072 Base-Backbone interact. energy: 0.081 local terms energy: -88.463355 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -19.670 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -261.919730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.919730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.919730 (E_RNA) where: Base-Base interactions energy: -181.144 where: short stacking energy: -72.005 Base-Backbone interact. energy: -0.493 local terms energy: -80.282774 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -13.028 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -111.511486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.511486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.511486 (E_RNA) where: Base-Base interactions energy: -52.809 where: short stacking energy: -28.298 Base-Backbone interact. energy: 3.392 local terms energy: -62.095035 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -4.025 tors. eta vs tors. theta energy: -1.996 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: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -112.304928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.304928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.304928 (E_RNA) where: Base-Base interactions energy: -47.745 where: short stacking energy: -37.899 Base-Backbone interact. energy: -0.024 local terms energy: -64.535998 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: 1.197 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -114.124829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.124829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.124829 (E_RNA) where: Base-Base interactions energy: -49.599 where: short stacking energy: -36.260 Base-Backbone interact. energy: -0.337 local terms energy: -64.188380 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: 5.009 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -350.072266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.072266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.072266 (E_RNA) where: Base-Base interactions energy: -243.452 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.046 local terms energy: -106.573426 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -31.177 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -321.660070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.660070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.660070 (E_RNA) where: Base-Base interactions energy: -217.594 where: short stacking energy: -96.119 Base-Backbone interact. energy: -1.112 local terms energy: -102.953843 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -29.231 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -304.456112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.456112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.456112 (E_RNA) where: Base-Base interactions energy: -203.476 where: short stacking energy: -95.004 Base-Backbone interact. energy: -0.163 local terms energy: -100.816666 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -31.123 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -293.007914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.007914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.007914 (E_RNA) where: Base-Base interactions energy: -184.224 where: short stacking energy: -93.163 Base-Backbone interact. energy: -0.655 local terms energy: -108.128837 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -26.503 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -294.408057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.408057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.408057 (E_RNA) where: Base-Base interactions energy: -194.837 where: short stacking energy: -93.637 Base-Backbone interact. energy: -0.903 local terms energy: -98.668056 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -25.266 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -249.218081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.218081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.218081 (E_RNA) where: Base-Base interactions energy: -165.976 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.584 local terms energy: -82.658760 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -13.195 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -269.759335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.759335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.759335 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -89.001 Base-Backbone interact. energy: 0.111 local terms energy: -76.547075 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -21.757 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: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -142.219506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.219506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.219506 (E_RNA) where: Base-Base interactions energy: -67.823 where: short stacking energy: -55.801 Base-Backbone interact. energy: -0.085 local terms energy: -74.311688 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -13.368 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -113.296867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.296867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.296867 (E_RNA) where: Base-Base interactions energy: -64.744 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.556 local terms energy: -47.996701 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: 1.727 tors. eta vs tors. theta energy: -1.239 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -106.845493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.845493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.845493 (E_RNA) where: Base-Base interactions energy: -38.928 where: short stacking energy: -27.015 Base-Backbone interact. energy: -0.324 local terms energy: -67.594025 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: 1.027 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -341.554630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.554630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.554630 (E_RNA) where: Base-Base interactions energy: -235.556 where: short stacking energy: -92.471 Base-Backbone interact. energy: -0.107 local terms energy: -105.891661 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -27.335 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -330.982858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.982858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.982858 (E_RNA) where: Base-Base interactions energy: -223.729 where: short stacking energy: -101.007 Base-Backbone interact. energy: -0.649 local terms energy: -106.605461 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -27.247 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: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -308.413275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.413275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.413275 (E_RNA) where: Base-Base interactions energy: -201.451 where: short stacking energy: -101.465 Base-Backbone interact. energy: -0.002 local terms energy: -106.960630 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -30.736 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: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -300.838361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.838361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.838361 (E_RNA) where: Base-Base interactions energy: -200.249 where: short stacking energy: -96.930 Base-Backbone interact. energy: -0.022 local terms energy: -100.568285 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -32.208 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -301.811610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.811610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.811610 (E_RNA) where: Base-Base interactions energy: -198.931 where: short stacking energy: -96.231 Base-Backbone interact. energy: -1.293 local terms energy: -101.587936 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -23.645 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -249.553370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.553370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.553370 (E_RNA) where: Base-Base interactions energy: -157.516 where: short stacking energy: -74.401 Base-Backbone interact. energy: -0.102 local terms energy: -91.935023 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -21.256 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -257.792208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.792208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.792208 (E_RNA) where: Base-Base interactions energy: -181.553 where: short stacking energy: -81.457 Base-Backbone interact. energy: -0.460 local terms energy: -75.779716 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -21.925 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -116.729171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.729171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.729171 (E_RNA) where: Base-Base interactions energy: -34.535 where: short stacking energy: -33.971 Base-Backbone interact. energy: -0.237 local terms energy: -81.957267 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -6.286 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: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -110.933974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.933974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.933974 (E_RNA) where: Base-Base interactions energy: -42.353 where: short stacking energy: -42.353 Base-Backbone interact. energy: 1.344 local terms energy: -69.924454 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -5.835 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: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -109.128426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.128426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.128426 (E_RNA) where: Base-Base interactions energy: -53.265 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.194 local terms energy: -55.669140 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -7.072 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: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -347.817022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.817022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.817022 (E_RNA) where: Base-Base interactions energy: -234.617 where: short stacking energy: -108.019 Base-Backbone interact. energy: -0.637 local terms energy: -112.563170 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -33.222 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: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -327.661800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.661800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.661800 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -98.552 Base-Backbone interact. energy: -0.679 local terms energy: -104.614199 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -27.463 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -315.528768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.528768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.528768 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -88.847 Base-Backbone interact. energy: -0.599 local terms energy: -104.250461 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -23.021 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: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -304.057783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.057783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.057783 (E_RNA) where: Base-Base interactions energy: -209.245 where: short stacking energy: -87.751 Base-Backbone interact. energy: -0.107 local terms energy: -94.704876 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -22.585 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: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -281.368162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.368162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.368162 (E_RNA) where: Base-Base interactions energy: -188.808 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.056 local terms energy: -92.504560 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -25.176 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: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -278.329628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.329628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.329628 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -73.598 Base-Backbone interact. energy: 0.999 local terms energy: -87.709471 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -11.566 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -241.004159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.004159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.004159 (E_RNA) where: Base-Base interactions energy: -159.683 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.590 local terms energy: -80.731019 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -14.575 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -154.006225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.006225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.006225 (E_RNA) where: Base-Base interactions energy: -77.256 where: short stacking energy: -52.082 Base-Backbone interact. energy: -0.044 local terms energy: -76.706097 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -8.962 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: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -108.011397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.011397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.011397 (E_RNA) where: Base-Base interactions energy: -46.814 where: short stacking energy: -35.376 Base-Backbone interact. energy: -0.085 local terms energy: -61.113149 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -3.492 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: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -131.023399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.023399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.023399 (E_RNA) where: Base-Base interactions energy: -56.894 where: short stacking energy: -45.997 Base-Backbone interact. energy: -0.155 local terms energy: -73.974596 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -14.763 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -349.247211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.247211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.247211 (E_RNA) where: Base-Base interactions energy: -236.480 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.123 local terms energy: -112.643746 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -33.318 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -324.728732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.728732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.728732 (E_RNA) where: Base-Base interactions energy: -220.572 where: short stacking energy: -100.441 Base-Backbone interact. energy: -0.018 local terms energy: -104.138077 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -24.476 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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -314.639048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.639048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.639048 (E_RNA) where: Base-Base interactions energy: -218.732 where: short stacking energy: -93.439 Base-Backbone interact. energy: 2.017 local terms energy: -97.924504 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -24.949 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: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -316.577316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.577316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.577316 (E_RNA) where: Base-Base interactions energy: -215.616 where: short stacking energy: -96.182 Base-Backbone interact. energy: -0.913 local terms energy: -100.047896 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -25.832 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: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -268.716951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.716951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.716951 (E_RNA) where: Base-Base interactions energy: -182.473 where: short stacking energy: -88.563 Base-Backbone interact. energy: -0.237 local terms energy: -86.006832 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -12.394 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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -281.048925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.048925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.048925 (E_RNA) where: Base-Base interactions energy: -179.910 where: short stacking energy: -76.547 Base-Backbone interact. energy: -0.443 local terms energy: -100.695164 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -20.563 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -249.250575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.250575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.250575 (E_RNA) where: Base-Base interactions energy: -161.381 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.239 local terms energy: -87.630929 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -20.627 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: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -121.397858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.397858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.397858 (E_RNA) where: Base-Base interactions energy: -49.757 where: short stacking energy: -48.710 Base-Backbone interact. energy: -0.295 local terms energy: -71.346288 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -8.655 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -124.731779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.731779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.731779 (E_RNA) where: Base-Base interactions energy: -48.853 where: short stacking energy: -38.273 Base-Backbone interact. energy: 1.893 local terms energy: -77.771736 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -5.917 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: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -97.009402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.009402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.009402 (E_RNA) where: Base-Base interactions energy: -37.107 where: short stacking energy: -37.107 Base-Backbone interact. energy: -0.125 local terms energy: -59.778109 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -4.203 tors. eta vs tors. theta energy: -3.057 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: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -351.688447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688447 (E_RNA) where: Base-Base interactions energy: -235.435 where: short stacking energy: -105.289 Base-Backbone interact. energy: -0.001 local terms energy: -116.252819 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -32.126 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: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -322.075463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.075463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.075463 (E_RNA) where: Base-Base interactions energy: -220.895 where: short stacking energy: -100.322 Base-Backbone interact. energy: -0.675 local terms energy: -100.505319 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -27.491 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: 157 Temperature: 1.000000 Total energy: -332.237953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.237953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.237953 (E_RNA) where: Base-Base interactions energy: -237.718 where: short stacking energy: -97.871 Base-Backbone interact. energy: -0.999 local terms energy: -93.521729 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -29.526 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: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -286.062940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.062940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.062940 (E_RNA) where: Base-Base interactions energy: -198.719 where: short stacking energy: -88.179 Base-Backbone interact. energy: -0.235 local terms energy: -87.109121 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -16.578 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -316.397205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.397205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.397205 (E_RNA) where: Base-Base interactions energy: -223.057 where: short stacking energy: -86.534 Base-Backbone interact. energy: -0.796 local terms energy: -92.544720 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -26.484 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: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -253.380086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.380086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.380086 (E_RNA) where: Base-Base interactions energy: -170.082 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.019 local terms energy: -83.278711 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -18.488 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: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -239.544228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.544228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.544228 (E_RNA) where: Base-Base interactions energy: -152.963 where: short stacking energy: -74.322 Base-Backbone interact. energy: -0.144 local terms energy: -86.436933 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -18.297 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -112.633349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.633349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.633349 (E_RNA) where: Base-Base interactions energy: -48.282 where: short stacking energy: -45.112 Base-Backbone interact. energy: 0.011 local terms energy: -64.363088 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -9.089 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -102.592307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.592307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.592307 (E_RNA) where: Base-Base interactions energy: -41.542 where: short stacking energy: -41.542 Base-Backbone interact. energy: -1.055 local terms energy: -59.994993 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -6.841 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -114.040221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.040221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.040221 (E_RNA) where: Base-Base interactions energy: -51.943 where: short stacking energy: -35.981 Base-Backbone interact. energy: -0.338 local terms energy: -61.760095 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: 1.317 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: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -326.184451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.184451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.184451 (E_RNA) where: Base-Base interactions energy: -216.519 where: short stacking energy: -91.208 Base-Backbone interact. energy: -0.650 local terms energy: -109.015473 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -28.419 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -353.909256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.909256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.909256 (E_RNA) where: Base-Base interactions energy: -232.950 where: short stacking energy: -104.742 Base-Backbone interact. energy: -0.321 local terms energy: -120.637967 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -33.880 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: 158 Temperature: 1.000000 Total energy: -323.677700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.677700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.677700 (E_RNA) where: Base-Base interactions energy: -220.809 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.142 local terms energy: -102.726604 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -26.569 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: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -275.481415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.481415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.481415 (E_RNA) where: Base-Base interactions energy: -183.784 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.091 local terms energy: -91.606554 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -19.403 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: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -296.325296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.325296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.325296 (E_RNA) where: Base-Base interactions energy: -205.703 where: short stacking energy: -89.309 Base-Backbone interact. energy: -0.323 local terms energy: -90.299324 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -24.471 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: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -295.664748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.664748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.664748 (E_RNA) where: Base-Base interactions energy: -203.060 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.518 local terms energy: -92.086642 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -23.337 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -246.552496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.552496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.552496 (E_RNA) where: Base-Base interactions energy: -156.186 where: short stacking energy: -73.556 Base-Backbone interact. energy: 0.441 local terms energy: -90.807873 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -18.648 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: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -114.803207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.803207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.803207 (E_RNA) where: Base-Base interactions energy: -58.676 where: short stacking energy: -45.006 Base-Backbone interact. energy: -0.286 local terms energy: -55.840872 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -4.799 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -109.441604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.441604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.441604 (E_RNA) where: Base-Base interactions energy: -38.265 where: short stacking energy: -38.265 Base-Backbone interact. energy: 1.602 local terms energy: -72.778920 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -9.397 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: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -110.268309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.268309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.268309 (E_RNA) where: Base-Base interactions energy: -40.534 where: short stacking energy: -39.526 Base-Backbone interact. energy: -0.277 local terms energy: -69.456976 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -5.812 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: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -321.090727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.090727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.090727 (E_RNA) where: Base-Base interactions energy: -215.289 where: short stacking energy: -102.531 Base-Backbone interact. energy: -0.216 local terms energy: -105.585480 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -26.622 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: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -351.792453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.792453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.792453 (E_RNA) where: Base-Base interactions energy: -240.698 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.770 local terms energy: -110.324357 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -30.200 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: 159 Temperature: 1.000000 Total energy: -323.256387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.256387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.256387 (E_RNA) where: Base-Base interactions energy: -210.449 where: short stacking energy: -93.637 Base-Backbone interact. energy: -0.718 local terms energy: -112.089359 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -30.326 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: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -299.605853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.605853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.605853 (E_RNA) where: Base-Base interactions energy: -201.694 where: short stacking energy: -83.514 Base-Backbone interact. energy: -0.489 local terms energy: -97.422539 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -22.487 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -288.140265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.140265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.140265 (E_RNA) where: Base-Base interactions energy: -188.013 where: short stacking energy: -92.487 Base-Backbone interact. energy: -0.377 local terms energy: -99.750008 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -21.834 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: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -290.428234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.428234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.428234 (E_RNA) where: Base-Base interactions energy: -194.113 where: short stacking energy: -99.234 Base-Backbone interact. energy: -0.781 local terms energy: -95.533767 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -27.676 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: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -271.706020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.706020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.706020 (E_RNA) where: Base-Base interactions energy: -182.786 where: short stacking energy: -79.416 Base-Backbone interact. energy: -0.017 local terms energy: -88.903155 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -23.468 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -166.437244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.437244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.437244 (E_RNA) where: Base-Base interactions energy: -98.331 where: short stacking energy: -52.737 Base-Backbone interact. energy: -0.688 local terms energy: -67.417968 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -9.191 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: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -113.406087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.406087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.406087 (E_RNA) where: Base-Base interactions energy: -49.861 where: short stacking energy: -47.774 Base-Backbone interact. energy: 1.251 local terms energy: -64.796282 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -7.058 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -138.374937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.374937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.374937 (E_RNA) where: Base-Base interactions energy: -67.272 where: short stacking energy: -41.052 Base-Backbone interact. energy: 1.582 local terms energy: -72.685199 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -2.280 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -349.662404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.662404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.662404 (E_RNA) where: Base-Base interactions energy: -237.609 where: short stacking energy: -100.270 Base-Backbone interact. energy: -0.337 local terms energy: -111.716633 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -29.101 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: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -318.310363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.310363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.310363 (E_RNA) where: Base-Base interactions energy: -211.827 where: short stacking energy: -95.545 Base-Backbone interact. energy: -1.112 local terms energy: -105.371869 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -27.033 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -308.347507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.347507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.347507 (E_RNA) where: Base-Base interactions energy: -210.961 where: short stacking energy: -87.092 Base-Backbone interact. energy: -0.023 local terms energy: -97.363641 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -25.740 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -314.085909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.085909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.085909 (E_RNA) where: Base-Base interactions energy: -208.968 where: short stacking energy: -99.805 Base-Backbone interact. energy: -1.061 local terms energy: -104.057028 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -26.110 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: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -292.867912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.867912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.867912 (E_RNA) where: Base-Base interactions energy: -193.468 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.923 local terms energy: -98.476812 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -28.008 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -285.799283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.799283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.799283 (E_RNA) where: Base-Base interactions energy: -193.587 where: short stacking energy: -89.134 Base-Backbone interact. energy: -0.501 local terms energy: -91.711609 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -29.038 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -276.425911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.425911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.425911 (E_RNA) where: Base-Base interactions energy: -182.933 where: short stacking energy: -86.434 Base-Backbone interact. energy: -0.302 local terms energy: -93.191468 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -26.175 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -170.600099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.600099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.600099 (E_RNA) where: Base-Base interactions energy: -102.708 where: short stacking energy: -36.483 Base-Backbone interact. energy: -0.182 local terms energy: -67.710016 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -1.906 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: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -106.787378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.787378 (E_RNA) where: Base-Base interactions energy: -43.935 where: short stacking energy: -39.252 Base-Backbone interact. energy: -0.152 local terms energy: -62.700221 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -4.867 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: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -97.153574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.153574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.153574 (E_RNA) where: Base-Base interactions energy: -25.807 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.498 local terms energy: -70.848902 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -0.454 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: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -350.034788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.034788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.034788 (E_RNA) where: Base-Base interactions energy: -233.696 where: short stacking energy: -103.023 Base-Backbone interact. energy: -1.272 local terms energy: -115.067243 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -33.577 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: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -318.207060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.207060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.207060 (E_RNA) where: Base-Base interactions energy: -216.573 where: short stacking energy: -90.169 Base-Backbone interact. energy: 2.739 local terms energy: -104.373690 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -21.653 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -313.217829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.217829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.217829 (E_RNA) where: Base-Base interactions energy: -207.660 where: short stacking energy: -87.124 Base-Backbone interact. energy: -1.219 local terms energy: -104.338167 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -25.274 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -313.624483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.624483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.624483 (E_RNA) where: Base-Base interactions energy: -212.746 where: short stacking energy: -96.676 Base-Backbone interact. energy: -1.094 local terms energy: -99.784476 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -24.887 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: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -294.262903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.262903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.262903 (E_RNA) where: Base-Base interactions energy: -193.718 where: short stacking energy: -92.725 Base-Backbone interact. energy: -0.234 local terms energy: -100.310331 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -24.316 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -266.273810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.273810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.273810 (E_RNA) where: Base-Base interactions energy: -180.592 where: short stacking energy: -85.600 Base-Backbone interact. energy: -0.085 local terms energy: -85.596072 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -23.557 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: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -257.648573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.648573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.648573 (E_RNA) where: Base-Base interactions energy: -167.123 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.031 local terms energy: -90.494935 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -19.028 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -126.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.871641 (E_RNA) where: Base-Base interactions energy: -60.556 where: short stacking energy: -37.872 Base-Backbone interact. energy: -0.105 local terms energy: -66.210623 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -11.829 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -4.458 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: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -130.608146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.608146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608146 (E_RNA) where: Base-Base interactions energy: -63.624 where: short stacking energy: -42.483 Base-Backbone interact. energy: 1.886 local terms energy: -68.870154 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -2.391 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: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -110.762844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.762844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.762844 (E_RNA) where: Base-Base interactions energy: -45.297 where: short stacking energy: -22.709 Base-Backbone interact. energy: 1.916 local terms energy: -67.381795 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -1.487 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -353.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.123012 (E_RNA) where: Base-Base interactions energy: -240.781 where: short stacking energy: -114.128 Base-Backbone interact. energy: -0.360 local terms energy: -111.981772 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -35.409 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: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -331.164739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.164739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.164739 (E_RNA) where: Base-Base interactions energy: -227.771 where: short stacking energy: -99.435 Base-Backbone interact. energy: -0.081 local terms energy: -103.312884 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -24.299 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -313.272388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.272388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.272388 (E_RNA) where: Base-Base interactions energy: -219.395 where: short stacking energy: -95.567 Base-Backbone interact. energy: 2.243 local terms energy: -96.120753 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -24.882 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: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -318.107327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.107327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.107327 (E_RNA) where: Base-Base interactions energy: -208.582 where: short stacking energy: -96.824 Base-Backbone interact. energy: -0.529 local terms energy: -108.996437 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -26.343 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: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -272.869378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.869378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.869378 (E_RNA) where: Base-Base interactions energy: -172.699 where: short stacking energy: -86.161 Base-Backbone interact. energy: 0.697 local terms energy: -100.868145 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -23.131 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: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -280.362838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.362838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.362838 (E_RNA) where: Base-Base interactions energy: -188.146 where: short stacking energy: -74.047 Base-Backbone interact. energy: -0.219 local terms energy: -91.997402 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -19.934 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -257.673002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.673002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.673002 (E_RNA) where: Base-Base interactions energy: -172.570 where: short stacking energy: -81.759 Base-Backbone interact. energy: -1.525 local terms energy: -83.578530 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -19.458 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -114.031714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.031714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.031714 (E_RNA) where: Base-Base interactions energy: -48.950 where: short stacking energy: -41.832 Base-Backbone interact. energy: -0.071 local terms energy: -65.011263 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -5.281 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -115.097101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.097101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.097101 (E_RNA) where: Base-Base interactions energy: -37.868 where: short stacking energy: -37.868 Base-Backbone interact. energy: -0.080 local terms energy: -77.149201 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -3.611 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: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -112.836990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.836990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.836990 (E_RNA) where: Base-Base interactions energy: -45.116 where: short stacking energy: -45.116 Base-Backbone interact. energy: -0.463 local terms energy: -67.257964 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -1.139 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -352.154640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.154640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.154640 (E_RNA) where: Base-Base interactions energy: -231.380 where: short stacking energy: -109.165 Base-Backbone interact. energy: -0.589 local terms energy: -120.185669 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -33.922 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: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -321.659457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.659457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.659457 (E_RNA) where: Base-Base interactions energy: -218.855 where: short stacking energy: -94.385 Base-Backbone interact. energy: -2.338 local terms energy: -100.467107 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -26.632 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -317.800555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.800555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.800555 (E_RNA) where: Base-Base interactions energy: -221.436 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.774 local terms energy: -95.590808 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -24.435 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: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -301.155353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.155353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.155353 (E_RNA) where: Base-Base interactions energy: -196.843 where: short stacking energy: -87.432 Base-Backbone interact. energy: -0.816 local terms energy: -103.496962 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -22.554 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: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -303.928734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.928734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.928734 (E_RNA) where: Base-Base interactions energy: -204.698 where: short stacking energy: -88.409 Base-Backbone interact. energy: -0.565 local terms energy: -98.665836 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -25.174 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: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -262.913277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.913277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.913277 (E_RNA) where: Base-Base interactions energy: -179.818 where: short stacking energy: -82.525 Base-Backbone interact. energy: -0.405 local terms energy: -82.690890 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -18.951 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: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -264.325685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.325685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.325685 (E_RNA) where: Base-Base interactions energy: -180.721 where: short stacking energy: -71.154 Base-Backbone interact. energy: 0.447 local terms energy: -84.052109 where: bonds (distance) C4'-P energy: -11.811 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -14.742 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: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -116.168090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.168090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.168090 (E_RNA) where: Base-Base interactions energy: -45.920 where: short stacking energy: -37.630 Base-Backbone interact. energy: -0.076 local terms energy: -70.172171 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -2.883 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: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -104.715354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.715354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.715354 (E_RNA) where: Base-Base interactions energy: -44.703 where: short stacking energy: -44.703 Base-Backbone interact. energy: -0.292 local terms energy: -59.720343 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -7.077 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: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -107.346977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.346977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.346977 (E_RNA) where: Base-Base interactions energy: -43.570 where: short stacking energy: -34.621 Base-Backbone interact. energy: 0.170 local terms energy: -63.946772 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: 0.202 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: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -330.450458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.450458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.450458 (E_RNA) where: Base-Base interactions energy: -226.423 where: short stacking energy: -100.351 Base-Backbone interact. energy: -0.168 local terms energy: -103.859445 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -27.184 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -338.688263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.688263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.688263 (E_RNA) where: Base-Base interactions energy: -229.996 where: short stacking energy: -106.489 Base-Backbone interact. energy: -0.581 local terms energy: -108.110754 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -30.243 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -300.896826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.896826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.896826 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -103.101 Base-Backbone interact. energy: 0.450 local terms energy: -104.444573 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -29.757 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -313.200018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.200018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.200018 (E_RNA) where: Base-Base interactions energy: -217.216 where: short stacking energy: -97.228 Base-Backbone interact. energy: -0.107 local terms energy: -95.877494 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -27.512 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: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -285.724249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.724249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.724249 (E_RNA) where: Base-Base interactions energy: -190.143 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.097 local terms energy: -95.484132 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -23.532 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: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -294.758604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.758604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.758604 (E_RNA) where: Base-Base interactions energy: -195.790 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.069 local terms energy: -98.899872 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -28.422 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: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -259.904761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.904761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.904761 (E_RNA) where: Base-Base interactions energy: -171.061 where: short stacking energy: -80.566 Base-Backbone interact. energy: -0.305 local terms energy: -88.538818 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -20.834 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: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -126.762304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.762304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.762304 (E_RNA) where: Base-Base interactions energy: -65.960 where: short stacking energy: -41.020 Base-Backbone interact. energy: -0.159 local terms energy: -60.643304 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -2.959 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -103.255364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.255364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.255364 (E_RNA) where: Base-Base interactions energy: -41.953 where: short stacking energy: -32.916 Base-Backbone interact. energy: -0.318 local terms energy: -60.985196 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -2.030 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -120.014532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.014532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.014532 (E_RNA) where: Base-Base interactions energy: -54.844 where: short stacking energy: -32.583 Base-Backbone interact. energy: -0.708 local terms energy: -64.462913 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -0.660 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -329.737793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.737793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.737793 (E_RNA) where: Base-Base interactions energy: -224.355 where: short stacking energy: -101.345 Base-Backbone interact. energy: -0.889 local terms energy: -104.494137 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -26.966 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: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -346.103225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.103225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.103225 (E_RNA) where: Base-Base interactions energy: -230.321 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.591 local terms energy: -115.191737 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -30.940 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -313.990436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.990436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.990436 (E_RNA) where: Base-Base interactions energy: -202.241 where: short stacking energy: -94.826 Base-Backbone interact. energy: -0.213 local terms energy: -111.536615 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -28.618 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: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -291.953825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.953825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.953825 (E_RNA) where: Base-Base interactions energy: -198.167 where: short stacking energy: -88.204 Base-Backbone interact. energy: -0.101 local terms energy: -93.686731 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -22.989 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -297.890417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.890417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.890417 (E_RNA) where: Base-Base interactions energy: -205.515 where: short stacking energy: -84.713 Base-Backbone interact. energy: -0.879 local terms energy: -91.496654 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -22.097 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -297.405351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.405351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.405351 (E_RNA) where: Base-Base interactions energy: -187.595 where: short stacking energy: -96.003 Base-Backbone interact. energy: -0.403 local terms energy: -109.407930 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -30.002 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: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -256.256586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.256586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.256586 (E_RNA) where: Base-Base interactions energy: -162.512 where: short stacking energy: -68.630 Base-Backbone interact. energy: 0.352 local terms energy: -94.096906 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -16.695 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: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -124.242455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.242455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.242455 (E_RNA) where: Base-Base interactions energy: -53.856 where: short stacking energy: -53.856 Base-Backbone interact. energy: -0.017 local terms energy: -70.369334 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -7.446 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -110.040863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.040863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.040863 (E_RNA) where: Base-Base interactions energy: -38.844 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.205 local terms energy: -70.991781 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -3.721 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: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -106.456465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.456465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.456465 (E_RNA) where: Base-Base interactions energy: -42.703 where: short stacking energy: -29.075 Base-Backbone interact. energy: -0.237 local terms energy: -63.516697 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -6.610 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -2.591 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: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -344.637300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.637300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.637300 (E_RNA) where: Base-Base interactions energy: -225.244 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.013 local terms energy: -119.380480 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -33.938 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: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -311.601464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.601464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.601464 (E_RNA) where: Base-Base interactions energy: -210.603 where: short stacking energy: -98.709 Base-Backbone interact. energy: -0.129 local terms energy: -100.868529 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -28.266 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: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -313.923201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.923201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.923201 (E_RNA) where: Base-Base interactions energy: -207.985 where: short stacking energy: -101.113 Base-Backbone interact. energy: -0.038 local terms energy: -105.900254 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -27.195 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: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -293.528111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.528111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.528111 (E_RNA) where: Base-Base interactions energy: -197.480 where: short stacking energy: -96.690 Base-Backbone interact. energy: -0.201 local terms energy: -95.846901 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -23.707 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -312.879599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.879599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.879599 (E_RNA) where: Base-Base interactions energy: -212.435 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.305 local terms energy: -100.139731 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -24.567 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: 166 Temperature: 1.150000 Total energy: -252.228322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.228322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.228322 (E_RNA) where: Base-Base interactions energy: -170.079 where: short stacking energy: -80.810 Base-Backbone interact. energy: 0.111 local terms energy: -82.260110 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -18.473 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -249.608836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.608836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.608836 (E_RNA) where: Base-Base interactions energy: -156.351 where: short stacking energy: -72.270 Base-Backbone interact. energy: -0.182 local terms energy: -93.075587 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -16.049 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: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -109.234595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.234595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.234595 (E_RNA) where: Base-Base interactions energy: -33.515 where: short stacking energy: -33.515 Base-Backbone interact. energy: -0.061 local terms energy: -75.659207 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -4.818 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: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -102.849254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.849254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.849254 (E_RNA) where: Base-Base interactions energy: -39.719 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.003 local terms energy: -63.127547 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -3.723 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -118.518342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.518342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.518342 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -35.438 Base-Backbone interact. energy: -0.386 local terms energy: -58.938783 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: 0.902 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -351.452105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.452105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.452105 (E_RNA) where: Base-Base interactions energy: -242.021 where: short stacking energy: -105.819 Base-Backbone interact. energy: -1.612 local terms energy: -107.819667 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -27.149 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: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -318.683373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.683373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.683373 (E_RNA) where: Base-Base interactions energy: -215.225 where: short stacking energy: -88.592 Base-Backbone interact. energy: -0.307 local terms energy: -103.151315 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -25.318 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: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -312.058593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.058593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.058593 (E_RNA) where: Base-Base interactions energy: -213.698 where: short stacking energy: -99.427 Base-Backbone interact. energy: -0.160 local terms energy: -98.199916 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -26.129 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -317.640679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.640679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.640679 (E_RNA) where: Base-Base interactions energy: -228.089 where: short stacking energy: -90.268 Base-Backbone interact. energy: -0.124 local terms energy: -89.427727 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -20.766 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: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -281.096539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.096539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.096539 (E_RNA) where: Base-Base interactions energy: -183.336 where: short stacking energy: -88.445 Base-Backbone interact. energy: 0.315 local terms energy: -98.075584 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -21.845 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -232.722398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.722398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.722398 (E_RNA) where: Base-Base interactions energy: -138.693 where: short stacking energy: -56.582 Base-Backbone interact. energy: -0.227 local terms energy: -93.802174 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -14.321 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -250.710168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.710168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.710168 (E_RNA) where: Base-Base interactions energy: -171.389 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.107 local terms energy: -79.214502 where: bonds (distance) C4'-P energy: -7.280 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -20.994 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -112.780240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.780240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.780240 (E_RNA) where: Base-Base interactions energy: -43.633 where: short stacking energy: -43.633 Base-Backbone interact. energy: -0.112 local terms energy: -69.035638 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -2.718 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -169.676579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.676579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.676579 (E_RNA) where: Base-Base interactions energy: -104.547 where: short stacking energy: -48.682 Base-Backbone interact. energy: 0.005 local terms energy: -65.135321 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -0.595 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -169.833807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.833807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.833807 (E_RNA) where: Base-Base interactions energy: -96.940 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.623 local terms energy: -72.270519 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -7.326 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -326.989379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.989379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.989379 (E_RNA) where: Base-Base interactions energy: -217.837 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.447 local terms energy: -108.704963 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -29.266 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -348.285081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.285081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.285081 (E_RNA) where: Base-Base interactions energy: -245.460 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.594 local terms energy: -102.230305 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -31.376 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: 168 Temperature: 1.000000 Total energy: -334.466537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.466537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.466537 (E_RNA) where: Base-Base interactions energy: -231.098 where: short stacking energy: -105.138 Base-Backbone interact. energy: 1.244 local terms energy: -104.613433 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -27.298 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: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -299.828791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.828791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.828791 (E_RNA) where: Base-Base interactions energy: -198.858 where: short stacking energy: -91.153 Base-Backbone interact. energy: -0.108 local terms energy: -100.863582 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -24.573 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -283.631408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.631408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.631408 (E_RNA) where: Base-Base interactions energy: -186.947 where: short stacking energy: -77.873 Base-Backbone interact. energy: -0.306 local terms energy: -96.378460 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -17.141 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -254.802052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.802052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.802052 (E_RNA) where: Base-Base interactions energy: -163.586 where: short stacking energy: -77.718 Base-Backbone interact. energy: -0.427 local terms energy: -90.789211 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -22.527 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: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -237.023912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.023912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.023912 (E_RNA) where: Base-Base interactions energy: -161.001 where: short stacking energy: -79.952 Base-Backbone interact. energy: -0.168 local terms energy: -75.854729 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -17.801 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: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -122.778743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.778743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.778743 (E_RNA) where: Base-Base interactions energy: -48.172 where: short stacking energy: -31.607 Base-Backbone interact. energy: 0.647 local terms energy: -75.254666 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -3.216 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: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -174.398683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.398683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.398683 (E_RNA) where: Base-Base interactions energy: -102.932 where: short stacking energy: -53.990 Base-Backbone interact. energy: -0.636 local terms energy: -70.831248 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -6.238 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -137.147373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.147373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.147373 (E_RNA) where: Base-Base interactions energy: -77.792 where: short stacking energy: -48.179 Base-Backbone interact. energy: -0.559 local terms energy: -58.795845 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -5.424 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -322.635578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.635578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.635578 (E_RNA) where: Base-Base interactions energy: -215.799 where: short stacking energy: -91.801 Base-Backbone interact. energy: -0.039 local terms energy: -106.797655 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -25.573 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -347.540197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.540197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.540197 (E_RNA) where: Base-Base interactions energy: -231.025 where: short stacking energy: -109.372 Base-Backbone interact. energy: -0.001 local terms energy: -116.514046 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -34.471 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: 169 Temperature: 1.000000 Total energy: -334.207007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.207007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.207007 (E_RNA) where: Base-Base interactions energy: -227.945 where: short stacking energy: -98.078 Base-Backbone interact. energy: -0.183 local terms energy: -106.079338 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -28.866 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: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -294.693061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.693061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.693061 (E_RNA) where: Base-Base interactions energy: -208.793 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.931 local terms energy: -84.969257 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -21.632 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -272.424877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.424877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.424877 (E_RNA) where: Base-Base interactions energy: -183.713 where: short stacking energy: -88.244 Base-Backbone interact. energy: -0.236 local terms energy: -88.476156 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -22.351 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: 169 Temperature: 1.150000 Total energy: -254.639750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.639750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.639750 (E_RNA) where: Base-Base interactions energy: -164.147 where: short stacking energy: -81.157 Base-Backbone interact. energy: -1.044 local terms energy: -89.449001 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -20.346 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: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -280.404393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.404393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.404393 (E_RNA) where: Base-Base interactions energy: -182.915 where: short stacking energy: -78.065 Base-Backbone interact. energy: -0.755 local terms energy: -96.733839 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -22.785 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: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -252.274996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.274996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.274996 (E_RNA) where: Base-Base interactions energy: -171.717 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.923 local terms energy: -79.634454 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -17.465 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -113.184790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.184790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.184790 (E_RNA) where: Base-Base interactions energy: -48.765 where: short stacking energy: -32.432 Base-Backbone interact. energy: 0.473 local terms energy: -64.892811 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -3.232 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -125.555821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.555821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.555821 (E_RNA) where: Base-Base interactions energy: -59.234 where: short stacking energy: -35.753 Base-Backbone interact. energy: 0.149 local terms energy: -66.470529 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -2.189 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -351.267314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.267314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.267314 (E_RNA) where: Base-Base interactions energy: -233.434 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.289 local terms energy: -117.544336 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -32.723 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -321.137539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.137539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.137539 (E_RNA) where: Base-Base interactions energy: -210.009 where: short stacking energy: -98.614 Base-Backbone interact. energy: 1.136 local terms energy: -112.264406 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -29.762 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: 170 Temperature: 1.000000 Total energy: -322.362025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.362025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.362025 (E_RNA) where: Base-Base interactions energy: -221.737 where: short stacking energy: -102.407 Base-Backbone interact. energy: -0.591 local terms energy: -100.034171 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -27.933 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: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -293.776356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.776356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.776356 (E_RNA) where: Base-Base interactions energy: -206.225 where: short stacking energy: -82.010 Base-Backbone interact. energy: -2.191 local terms energy: -85.360603 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -20.325 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: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -288.976692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.976692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.976692 (E_RNA) where: Base-Base interactions energy: -186.117 where: short stacking energy: -97.068 Base-Backbone interact. energy: -0.007 local terms energy: -102.852530 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -26.130 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: 170 Temperature: 1.150000 Total energy: -269.544963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.544963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.544963 (E_RNA) where: Base-Base interactions energy: -176.965 where: short stacking energy: -84.543 Base-Backbone interact. energy: 0.403 local terms energy: -92.983539 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -22.534 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -255.960547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.960547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.960547 (E_RNA) where: Base-Base interactions energy: -164.719 where: short stacking energy: -70.653 Base-Backbone interact. energy: -1.475 local terms energy: -89.766155 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -11.341 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -260.023903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.023903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.023903 (E_RNA) where: Base-Base interactions energy: -174.331 where: short stacking energy: -80.902 Base-Backbone interact. energy: -1.015 local terms energy: -84.677974 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -19.976 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -138.589272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.589272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.589272 (E_RNA) where: Base-Base interactions energy: -67.766 where: short stacking energy: -40.614 Base-Backbone interact. energy: -0.532 local terms energy: -70.291933 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -7.432 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -120.767958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.767958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.767958 (E_RNA) where: Base-Base interactions energy: -45.924 where: short stacking energy: -45.924 Base-Backbone interact. energy: 0.006 local terms energy: -74.849917 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -11.370 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -349.144004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.144004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.144004 (E_RNA) where: Base-Base interactions energy: -234.916 where: short stacking energy: -106.154 Base-Backbone interact. energy: -0.005 local terms energy: -114.223318 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -29.993 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: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -319.514674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.514674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.514674 (E_RNA) where: Base-Base interactions energy: -218.016 where: short stacking energy: -98.959 Base-Backbone interact. energy: -0.027 local terms energy: -101.471455 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -27.374 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: 171 Temperature: 1.000000 Total energy: -327.203372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.203372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.203372 (E_RNA) where: Base-Base interactions energy: -224.268 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.966 local terms energy: -101.969687 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -29.291 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: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -300.326483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.326483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.326483 (E_RNA) where: Base-Base interactions energy: -205.391 where: short stacking energy: -88.325 Base-Backbone interact. energy: -1.684 local terms energy: -93.251409 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -21.373 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: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -292.245520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.245520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.245520 (E_RNA) where: Base-Base interactions energy: -198.725 where: short stacking energy: -94.132 Base-Backbone interact. energy: -1.639 local terms energy: -91.881568 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -29.659 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: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -267.056614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.056614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.056614 (E_RNA) where: Base-Base interactions energy: -178.302 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.227 local terms energy: -88.527449 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -16.645 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -247.730130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.730130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.730130 (E_RNA) where: Base-Base interactions energy: -166.997 where: short stacking energy: -66.650 Base-Backbone interact. energy: -0.257 local terms energy: -80.476245 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -15.698 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -273.355017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.355017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.355017 (E_RNA) where: Base-Base interactions energy: -185.031 where: short stacking energy: -79.719 Base-Backbone interact. energy: -0.065 local terms energy: -88.258718 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -19.108 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: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -121.602556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.602556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.602556 (E_RNA) where: Base-Base interactions energy: -61.743 where: short stacking energy: -39.951 Base-Backbone interact. energy: -1.461 local terms energy: -58.398568 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -1.920 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: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -125.529605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.529605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.529605 (E_RNA) where: Base-Base interactions energy: -63.038 where: short stacking energy: -35.862 Base-Backbone interact. energy: -0.249 local terms energy: -62.242116 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: 3.575 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: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -315.736073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.736073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.736073 (E_RNA) where: Base-Base interactions energy: -212.835 where: short stacking energy: -82.560 Base-Backbone interact. energy: -0.266 local terms energy: -102.635012 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -22.912 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: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -343.543986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.543986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.543986 (E_RNA) where: Base-Base interactions energy: -225.494 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.986 local terms energy: -117.063045 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -32.066 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: 172 Temperature: 1.000000 Total energy: -325.372015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.372015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.372015 (E_RNA) where: Base-Base interactions energy: -226.168 where: short stacking energy: -98.724 Base-Backbone interact. energy: -0.001 local terms energy: -99.203290 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -31.229 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -292.826516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.826516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.826516 (E_RNA) where: Base-Base interactions energy: -193.234 where: short stacking energy: -79.261 Base-Backbone interact. energy: -1.114 local terms energy: -98.478013 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -20.376 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -316.661082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.661082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.661082 (E_RNA) where: Base-Base interactions energy: -210.685 where: short stacking energy: -95.627 Base-Backbone interact. energy: -0.044 local terms energy: -105.932208 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -24.182 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: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -257.305359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.305359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.305359 (E_RNA) where: Base-Base interactions energy: -165.220 where: short stacking energy: -76.887 Base-Backbone interact. energy: -0.173 local terms energy: -91.912388 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -22.796 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -277.797190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.797190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.797190 (E_RNA) where: Base-Base interactions energy: -184.577 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.003 local terms energy: -93.217408 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -22.628 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -260.262362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.262362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.262362 (E_RNA) where: Base-Base interactions energy: -183.526 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.685 local terms energy: -76.051235 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -12.741 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -111.086880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.086880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.086880 (E_RNA) where: Base-Base interactions energy: -38.845 where: short stacking energy: -27.586 Base-Backbone interact. energy: -0.245 local terms energy: -71.997186 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -0.231 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -122.791116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.791116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.791116 (E_RNA) where: Base-Base interactions energy: -44.967 where: short stacking energy: -42.011 Base-Backbone interact. energy: 1.388 local terms energy: -79.212052 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -3.811 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: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -333.995168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.995168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.995168 (E_RNA) where: Base-Base interactions energy: -223.336 where: short stacking energy: -94.773 Base-Backbone interact. energy: -0.094 local terms energy: -110.565901 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -22.431 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: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -341.306752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.306752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.306752 (E_RNA) where: Base-Base interactions energy: -232.225 where: short stacking energy: -109.314 Base-Backbone interact. energy: -0.022 local terms energy: -109.060032 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -32.174 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: 173 Temperature: 1.000000 Total energy: -334.996801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.996801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.996801 (E_RNA) where: Base-Base interactions energy: -225.317 where: short stacking energy: -97.346 Base-Backbone interact. energy: -0.004 local terms energy: -109.675889 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -26.444 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -308.439560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.439560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.439560 (E_RNA) where: Base-Base interactions energy: -203.063 where: short stacking energy: -89.463 Base-Backbone interact. energy: 0.503 local terms energy: -105.879784 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -27.284 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: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -297.638120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.638120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.638120 (E_RNA) where: Base-Base interactions energy: -198.568 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.087 local terms energy: -98.983190 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -19.338 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -286.893512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.893512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.893512 (E_RNA) where: Base-Base interactions energy: -202.180 where: short stacking energy: -74.350 Base-Backbone interact. energy: -0.906 local terms energy: -83.807290 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -12.073 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -17.708 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: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -228.236942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.236942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.236942 (E_RNA) where: Base-Base interactions energy: -144.825 where: short stacking energy: -66.020 Base-Backbone interact. energy: -0.268 local terms energy: -83.144411 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -15.554 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -260.236613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.236613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.236613 (E_RNA) where: Base-Base interactions energy: -171.680 where: short stacking energy: -68.826 Base-Backbone interact. energy: -1.660 local terms energy: -86.895743 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -15.589 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -122.779656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.779656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.779656 (E_RNA) where: Base-Base interactions energy: -58.375 where: short stacking energy: -44.764 Base-Backbone interact. energy: -0.123 local terms energy: -64.281842 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -6.889 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -114.781961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.781961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.781961 (E_RNA) where: Base-Base interactions energy: -45.229 where: short stacking energy: -31.686 Base-Backbone interact. energy: 2.756 local terms energy: -72.309414 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: 0.907 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: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -347.267551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.267551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.267551 (E_RNA) where: Base-Base interactions energy: -235.040 where: short stacking energy: -101.786 Base-Backbone interact. energy: -0.296 local terms energy: -111.932149 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -30.583 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -326.949333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.949333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.949333 (E_RNA) where: Base-Base interactions energy: -225.270 where: short stacking energy: -92.742 Base-Backbone interact. energy: -0.745 local terms energy: -100.934096 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -21.216 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: 174 Temperature: 1.000000 Total energy: -334.164799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.164799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.164799 (E_RNA) where: Base-Base interactions energy: -227.306 where: short stacking energy: -106.298 Base-Backbone interact. energy: -0.012 local terms energy: -106.846998 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -29.180 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: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -302.488465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.488465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.488465 (E_RNA) where: Base-Base interactions energy: -209.878 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.047 local terms energy: -92.563475 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -27.531 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -290.966928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.966928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.966928 (E_RNA) where: Base-Base interactions energy: -207.005 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.918 local terms energy: -83.044575 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -19.960 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -249.795833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.795833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.795833 (E_RNA) where: Base-Base interactions energy: -152.989 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.088 local terms energy: -96.718761 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -21.488 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -262.281647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.281647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.281647 (E_RNA) where: Base-Base interactions energy: -166.760 where: short stacking energy: -91.759 Base-Backbone interact. energy: 0.232 local terms energy: -95.754162 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -23.957 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -262.251332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.251332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.251332 (E_RNA) where: Base-Base interactions energy: -184.508 where: short stacking energy: -73.119 Base-Backbone interact. energy: -0.103 local terms energy: -77.640636 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -12.116 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: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -104.870495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.870495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.870495 (E_RNA) where: Base-Base interactions energy: -42.643 where: short stacking energy: -25.437 Base-Backbone interact. energy: -0.209 local terms energy: -62.018177 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: 1.648 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: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -100.077495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.077495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.077495 (E_RNA) where: Base-Base interactions energy: -44.634 where: short stacking energy: -44.634 Base-Backbone interact. energy: -0.205 local terms energy: -55.237917 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -7.962 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -7.226 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: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -350.756428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.756428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.756428 (E_RNA) where: Base-Base interactions energy: -242.791 where: short stacking energy: -106.006 Base-Backbone interact. energy: -0.589 local terms energy: -107.375838 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -31.986 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -323.403665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.403665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.403665 (E_RNA) where: Base-Base interactions energy: -220.670 where: short stacking energy: -93.859 Base-Backbone interact. energy: 1.563 local terms energy: -104.297151 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -26.452 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -320.473797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.473797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.473797 (E_RNA) where: Base-Base interactions energy: -222.416 where: short stacking energy: -87.061 Base-Backbone interact. energy: -1.021 local terms energy: -97.037259 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -24.991 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: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -298.928083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.928083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.928083 (E_RNA) where: Base-Base interactions energy: -204.353 where: short stacking energy: -95.263 Base-Backbone interact. energy: -0.064 local terms energy: -94.510804 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -27.214 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -299.369324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.369324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.369324 (E_RNA) where: Base-Base interactions energy: -203.120 where: short stacking energy: -86.314 Base-Backbone interact. energy: 0.256 local terms energy: -96.504498 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -26.878 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: 175 Temperature: 1.150000 Total energy: -270.577610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.577610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.577610 (E_RNA) where: Base-Base interactions energy: -178.680 where: short stacking energy: -84.992 Base-Backbone interact. energy: -0.379 local terms energy: -91.518533 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -19.383 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: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -228.155775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.155775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.155775 (E_RNA) where: Base-Base interactions energy: -146.804 where: short stacking energy: -66.499 Base-Backbone interact. energy: -0.812 local terms energy: -80.539857 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -17.320 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -269.385646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.385646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.385646 (E_RNA) where: Base-Base interactions energy: -191.350 where: short stacking energy: -81.874 Base-Backbone interact. energy: -0.343 local terms energy: -77.692796 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -17.341 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -122.808461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.808461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.808461 (E_RNA) where: Base-Base interactions energy: -41.876 where: short stacking energy: -41.876 Base-Backbone interact. energy: 0.227 local terms energy: -81.159185 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -6.915 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: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -135.191140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.191140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.191140 (E_RNA) where: Base-Base interactions energy: -69.298 where: short stacking energy: -42.379 Base-Backbone interact. energy: -0.078 local terms energy: -65.815306 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -7.228 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -357.605253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.605253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.605253 (E_RNA) where: Base-Base interactions energy: -238.520 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.004 local terms energy: -119.080844 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -35.070 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -331.664966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.664966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.664966 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -95.812 Base-Backbone interact. energy: -0.003 local terms energy: -111.829906 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -28.025 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -307.078573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.078573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.078573 (E_RNA) where: Base-Base interactions energy: -208.588 where: short stacking energy: -92.898 Base-Backbone interact. energy: -0.709 local terms energy: -97.781715 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -21.334 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: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -309.208252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.208252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.208252 (E_RNA) where: Base-Base interactions energy: -211.603 where: short stacking energy: -80.440 Base-Backbone interact. energy: -0.622 local terms energy: -96.983631 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -20.870 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: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -298.176304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.176304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.176304 (E_RNA) where: Base-Base interactions energy: -201.381 where: short stacking energy: -93.624 Base-Backbone interact. energy: -0.007 local terms energy: -96.788709 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -26.588 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: 176 Temperature: 1.150000 Total energy: -281.961841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.961841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.961841 (E_RNA) where: Base-Base interactions energy: -189.629 where: short stacking energy: -87.915 Base-Backbone interact. energy: -0.028 local terms energy: -92.305472 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -21.366 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -244.062817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.062817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.062817 (E_RNA) where: Base-Base interactions energy: -169.982 where: short stacking energy: -61.857 Base-Backbone interact. energy: -0.610 local terms energy: -73.470228 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -10.959 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: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -244.769573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.769573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.769573 (E_RNA) where: Base-Base interactions energy: -158.636 where: short stacking energy: -73.333 Base-Backbone interact. energy: -0.251 local terms energy: -85.883277 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -22.957 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -111.151723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.151723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.151723 (E_RNA) where: Base-Base interactions energy: -45.643 where: short stacking energy: -45.309 Base-Backbone interact. energy: -0.004 local terms energy: -65.504641 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -7.905 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -116.435686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.435686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.435686 (E_RNA) where: Base-Base interactions energy: -69.498 where: short stacking energy: -37.419 Base-Backbone interact. energy: 1.286 local terms energy: -48.224108 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -1.736 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -352.014838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.014838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.014838 (E_RNA) where: Base-Base interactions energy: -237.950 where: short stacking energy: -112.028 Base-Backbone interact. energy: -0.573 local terms energy: -113.491692 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -32.944 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: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -314.647375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.647375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.647375 (E_RNA) where: Base-Base interactions energy: -219.602 where: short stacking energy: -82.750 Base-Backbone interact. energy: -0.027 local terms energy: -95.017630 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -20.708 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: 177 Temperature: 1.000000 Total energy: -337.327536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.327536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.327536 (E_RNA) where: Base-Base interactions energy: -232.656 where: short stacking energy: -99.553 Base-Backbone interact. energy: 0.494 local terms energy: -105.165095 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -29.200 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: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -308.802399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.802399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.802399 (E_RNA) where: Base-Base interactions energy: -208.644 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.980 local terms energy: -99.178876 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -27.000 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: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -293.185924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.185924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.185924 (E_RNA) where: Base-Base interactions energy: -188.970 where: short stacking energy: -86.461 Base-Backbone interact. energy: -0.157 local terms energy: -104.058501 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -29.336 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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -233.982344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.982344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.982344 (E_RNA) where: Base-Base interactions energy: -159.259 where: short stacking energy: -72.604 Base-Backbone interact. energy: -0.156 local terms energy: -74.567631 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -13.192 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: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -267.210947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.210947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.210947 (E_RNA) where: Base-Base interactions energy: -182.017 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.277 local terms energy: -84.917431 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -19.470 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: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -242.961009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.961009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.961009 (E_RNA) where: Base-Base interactions energy: -158.582 where: short stacking energy: -76.201 Base-Backbone interact. energy: -0.686 local terms energy: -83.692774 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -17.995 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -96.776129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.776129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.776129 (E_RNA) where: Base-Base interactions energy: -35.455 where: short stacking energy: -24.027 Base-Backbone interact. energy: 0.191 local terms energy: -61.512894 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: 2.874 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -97.588380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.588380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.588380 (E_RNA) where: Base-Base interactions energy: -36.211 where: short stacking energy: -34.081 Base-Backbone interact. energy: -0.209 local terms energy: -61.168134 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -4.666 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -345.472677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.472677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.472677 (E_RNA) where: Base-Base interactions energy: -234.107 where: short stacking energy: -105.694 Base-Backbone interact. energy: -0.307 local terms energy: -111.057951 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -30.652 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: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -322.116972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.116972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.116972 (E_RNA) where: Base-Base interactions energy: -224.846 where: short stacking energy: -98.845 Base-Backbone interact. energy: -0.056 local terms energy: -97.214471 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -26.692 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: 178 Temperature: 1.000000 Total energy: -320.936209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.936209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.936209 (E_RNA) where: Base-Base interactions energy: -212.306 where: short stacking energy: -90.311 Base-Backbone interact. energy: -0.210 local terms energy: -108.419976 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -22.646 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: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -297.196278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.196278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.196278 (E_RNA) where: Base-Base interactions energy: -203.779 where: short stacking energy: -97.136 Base-Backbone interact. energy: 0.578 local terms energy: -93.994750 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -27.069 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -284.657992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.657992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.657992 (E_RNA) where: Base-Base interactions energy: -188.890 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.074 local terms energy: -95.694394 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -23.521 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: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -243.486712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.486712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.486712 (E_RNA) where: Base-Base interactions energy: -168.940 where: short stacking energy: -77.785 Base-Backbone interact. energy: -0.148 local terms energy: -74.398232 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -14.530 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: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -266.926134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.926134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.926134 (E_RNA) where: Base-Base interactions energy: -176.190 where: short stacking energy: -81.415 Base-Backbone interact. energy: -0.383 local terms energy: -90.353573 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -22.992 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -238.892625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.892625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.892625 (E_RNA) where: Base-Base interactions energy: -151.879 where: short stacking energy: -74.024 Base-Backbone interact. energy: 2.743 local terms energy: -89.756276 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -17.761 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: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -105.526641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.526641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.526641 (E_RNA) where: Base-Base interactions energy: -41.333 where: short stacking energy: -41.333 Base-Backbone interact. energy: -0.481 local terms energy: -63.713252 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -10.048 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -4.828 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -125.976327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.976327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.976327 (E_RNA) where: Base-Base interactions energy: -54.709 where: short stacking energy: -34.841 Base-Backbone interact. energy: 0.978 local terms energy: -72.245939 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -3.231 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -350.408810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.408810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.408810 (E_RNA) where: Base-Base interactions energy: -234.818 where: short stacking energy: -100.165 Base-Backbone interact. energy: -0.674 local terms energy: -114.916594 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -29.795 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: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -333.638068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.638068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.638068 (E_RNA) where: Base-Base interactions energy: -233.078 where: short stacking energy: -105.060 Base-Backbone interact. energy: -0.127 local terms energy: -100.432804 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -25.825 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: 179 Temperature: 1.000000 Total energy: -324.539675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.539675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.539675 (E_RNA) where: Base-Base interactions energy: -210.881 where: short stacking energy: -107.693 Base-Backbone interact. energy: -0.012 local terms energy: -113.646731 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -32.130 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: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -296.995485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.995485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.995485 (E_RNA) where: Base-Base interactions energy: -198.358 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.867 local terms energy: -97.769849 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -20.550 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: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -300.055290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.055290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.055290 (E_RNA) where: Base-Base interactions energy: -192.716 where: short stacking energy: -93.903 Base-Backbone interact. energy: -0.345 local terms energy: -106.994500 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -30.935 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: 179 Temperature: 1.150000 Total energy: -266.774174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.774174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.774174 (E_RNA) where: Base-Base interactions energy: -177.832 where: short stacking energy: -79.553 Base-Backbone interact. energy: -0.169 local terms energy: -88.773644 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -20.700 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: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -247.453075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.453075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.453075 (E_RNA) where: Base-Base interactions energy: -166.690 where: short stacking energy: -79.635 Base-Backbone interact. energy: -1.552 local terms energy: -79.211470 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -22.471 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: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -220.176696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.176696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.176696 (E_RNA) where: Base-Base interactions energy: -142.999 where: short stacking energy: -63.115 Base-Backbone interact. energy: -0.561 local terms energy: -76.616536 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -11.655 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -120.527227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.527227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.527227 (E_RNA) where: Base-Base interactions energy: -51.810 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.179 local terms energy: -68.537654 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -0.003 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: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -104.449733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.449733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.449733 (E_RNA) where: Base-Base interactions energy: -46.258 where: short stacking energy: -45.143 Base-Backbone interact. energy: 0.275 local terms energy: -58.466606 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -5.190 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: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -351.285288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.285288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.285288 (E_RNA) where: Base-Base interactions energy: -237.546 where: short stacking energy: -107.560 Base-Backbone interact. energy: -0.016 local terms energy: -113.722878 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -32.492 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: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -333.400301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.400301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.400301 (E_RNA) where: Base-Base interactions energy: -227.542 where: short stacking energy: -90.994 Base-Backbone interact. energy: -0.090 local terms energy: -105.768036 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -27.117 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: 180 Temperature: 1.000000 Total energy: -327.444068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.444068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.444068 (E_RNA) where: Base-Base interactions energy: -224.028 where: short stacking energy: -103.482 Base-Backbone interact. energy: -0.787 local terms energy: -102.629100 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -26.815 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: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -301.555477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.555477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.555477 (E_RNA) where: Base-Base interactions energy: -202.820 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.113 local terms energy: -98.622388 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -24.570 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: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -282.057087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.057087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.057087 (E_RNA) where: Base-Base interactions energy: -192.317 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.007 local terms energy: -89.732933 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -24.953 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: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -275.193792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.193792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.193792 (E_RNA) where: Base-Base interactions energy: -181.946 where: short stacking energy: -83.939 Base-Backbone interact. energy: -0.188 local terms energy: -93.059474 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -23.668 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -251.091916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.091916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.091916 (E_RNA) where: Base-Base interactions energy: -179.963 where: short stacking energy: -68.042 Base-Backbone interact. energy: -0.142 local terms energy: -70.986825 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -13.820 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -10.132 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: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -246.218867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.218867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.218867 (E_RNA) where: Base-Base interactions energy: -162.215 where: short stacking energy: -84.822 Base-Backbone interact. energy: -0.176 local terms energy: -83.827572 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -19.068 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: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -116.489060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.489060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.489060 (E_RNA) where: Base-Base interactions energy: -49.955 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.553 local terms energy: -65.981175 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -3.790 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -96.939124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.939124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.939124 (E_RNA) where: Base-Base interactions energy: -36.426 where: short stacking energy: -20.765 Base-Backbone interact. energy: -1.136 local terms energy: -59.376461 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: 3.760 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: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -352.515576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.515576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.515576 (E_RNA) where: Base-Base interactions energy: -235.867 where: short stacking energy: -108.315 Base-Backbone interact. energy: -0.169 local terms energy: -116.479778 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -32.900 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: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -332.903243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.903243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.903243 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.018 local terms energy: -102.449263 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -27.082 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -314.544500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.544500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.544500 (E_RNA) where: Base-Base interactions energy: -211.625 where: short stacking energy: -94.903 Base-Backbone interact. energy: -0.074 local terms energy: -102.845695 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -27.017 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -293.163079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.163079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.163079 (E_RNA) where: Base-Base interactions energy: -197.248 where: short stacking energy: -104.807 Base-Backbone interact. energy: -1.025 local terms energy: -94.889356 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -30.126 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: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -297.300340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.300340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.300340 (E_RNA) where: Base-Base interactions energy: -211.485 where: short stacking energy: -98.978 Base-Backbone interact. energy: 1.177 local terms energy: -86.991772 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -26.203 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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -260.765190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.765190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.765190 (E_RNA) where: Base-Base interactions energy: -164.376 where: short stacking energy: -71.172 Base-Backbone interact. energy: -0.127 local terms energy: -96.262249 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -20.713 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -280.644948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.644948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.644948 (E_RNA) where: Base-Base interactions energy: -188.744 where: short stacking energy: -81.496 Base-Backbone interact. energy: -0.211 local terms energy: -91.689698 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -18.719 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -253.303012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.303012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.303012 (E_RNA) where: Base-Base interactions energy: -166.552 where: short stacking energy: -75.998 Base-Backbone interact. energy: -0.233 local terms energy: -86.518452 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -19.721 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: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -161.388155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.388155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.388155 (E_RNA) where: Base-Base interactions energy: -99.102 where: short stacking energy: -54.534 Base-Backbone interact. energy: -0.112 local terms energy: -62.173918 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -8.104 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: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -100.107295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.107295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.107295 (E_RNA) where: Base-Base interactions energy: -38.113 where: short stacking energy: -31.201 Base-Backbone interact. energy: -1.065 local terms energy: -60.928744 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: 1.488 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -352.298134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.298134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.298134 (E_RNA) where: Base-Base interactions energy: -238.289 where: short stacking energy: -103.299 Base-Backbone interact. energy: 0.216 local terms energy: -114.225323 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -32.525 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: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -326.481393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.481393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.481393 (E_RNA) where: Base-Base interactions energy: -221.574 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.363 local terms energy: -104.544465 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -26.334 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -308.174665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.174665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.174665 (E_RNA) where: Base-Base interactions energy: -206.703 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.073 local terms energy: -101.398560 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -29.668 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: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -295.134999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.134999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.134999 (E_RNA) where: Base-Base interactions energy: -190.806 where: short stacking energy: -91.179 Base-Backbone interact. energy: -0.056 local terms energy: -104.273004 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -24.418 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: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -287.415926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.415926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.415926 (E_RNA) where: Base-Base interactions energy: -195.721 where: short stacking energy: -83.044 Base-Backbone interact. energy: 0.061 local terms energy: -91.755791 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -22.616 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: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -271.262977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.262977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.262977 (E_RNA) where: Base-Base interactions energy: -181.483 where: short stacking energy: -84.655 Base-Backbone interact. energy: -1.266 local terms energy: -88.513545 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -20.978 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -262.358200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.358200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.358200 (E_RNA) where: Base-Base interactions energy: -176.062 where: short stacking energy: -69.923 Base-Backbone interact. energy: -0.231 local terms energy: -86.065486 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -18.427 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -283.550980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.550980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.550980 (E_RNA) where: Base-Base interactions energy: -198.326 where: short stacking energy: -87.295 Base-Backbone interact. energy: -0.175 local terms energy: -85.049369 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -20.713 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -187.244171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.244171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.244171 (E_RNA) where: Base-Base interactions energy: -113.713 where: short stacking energy: -60.596 Base-Backbone interact. energy: -0.014 local terms energy: -73.516640 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -10.011 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: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -110.284410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.284410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.284410 (E_RNA) where: Base-Base interactions energy: -33.771 where: short stacking energy: -31.732 Base-Backbone interact. energy: -0.263 local terms energy: -76.250568 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -6.462 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: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -345.181102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.181102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.181102 (E_RNA) where: Base-Base interactions energy: -230.493 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.600 local terms energy: -114.088724 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -32.974 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: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -325.763046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.763046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.763046 (E_RNA) where: Base-Base interactions energy: -218.101 where: short stacking energy: -99.104 Base-Backbone interact. energy: -0.053 local terms energy: -107.608736 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -23.715 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: 183 Temperature: 1.000000 Total energy: -328.456395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.456395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.456395 (E_RNA) where: Base-Base interactions energy: -220.442 where: short stacking energy: -93.683 Base-Backbone interact. energy: -0.056 local terms energy: -107.958384 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -28.687 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -292.731102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.731102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.731102 (E_RNA) where: Base-Base interactions energy: -202.657 where: short stacking energy: -83.241 Base-Backbone interact. energy: -1.330 local terms energy: -88.743934 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -14.648 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -281.608120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.608120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.608120 (E_RNA) where: Base-Base interactions energy: -197.061 where: short stacking energy: -81.354 Base-Backbone interact. energy: -0.103 local terms energy: -84.444225 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -24.849 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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -251.601961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.601961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.601961 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -70.395 Base-Backbone interact. energy: 0.802 local terms energy: -86.013339 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -16.903 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -260.025862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.025862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.025862 (E_RNA) where: Base-Base interactions energy: -168.626 where: short stacking energy: -83.193 Base-Backbone interact. energy: -0.091 local terms energy: -91.308720 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -19.242 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -307.803609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.803609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.803609 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -99.089 Base-Backbone interact. energy: -0.878 local terms energy: -90.981556 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -25.667 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -182.046477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.046477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.046477 (E_RNA) where: Base-Base interactions energy: -113.665 where: short stacking energy: -65.137 Base-Backbone interact. energy: -1.458 local terms energy: -66.923465 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -10.471 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: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -102.583561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.583561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.583561 (E_RNA) where: Base-Base interactions energy: -39.510 where: short stacking energy: -39.510 Base-Backbone interact. energy: -0.279 local terms energy: -62.794565 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -1.074 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: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -346.723473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.723473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.723473 (E_RNA) where: Base-Base interactions energy: -235.006 where: short stacking energy: -101.219 Base-Backbone interact. energy: -0.671 local terms energy: -111.046730 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -31.610 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -319.343461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.343461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.343461 (E_RNA) where: Base-Base interactions energy: -216.459 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.135 local terms energy: -102.749233 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -22.928 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: 184 Temperature: 1.000000 Total energy: -329.544952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.544952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.544952 (E_RNA) where: Base-Base interactions energy: -232.432 where: short stacking energy: -92.637 Base-Backbone interact. energy: -0.199 local terms energy: -96.913840 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -28.213 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -286.675158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.675158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.675158 (E_RNA) where: Base-Base interactions energy: -194.297 where: short stacking energy: -78.606 Base-Backbone interact. energy: -1.006 local terms energy: -91.371985 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -15.058 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -283.294171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.294171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.294171 (E_RNA) where: Base-Base interactions energy: -182.659 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.876 local terms energy: -99.759236 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -16.877 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -284.585213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.585213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.585213 (E_RNA) where: Base-Base interactions energy: -193.710 where: short stacking energy: -80.073 Base-Backbone interact. energy: -0.295 local terms energy: -90.580709 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -19.179 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: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -250.835734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.835734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.835734 (E_RNA) where: Base-Base interactions energy: -164.965 where: short stacking energy: -83.095 Base-Backbone interact. energy: -0.004 local terms energy: -85.866491 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -19.230 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: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -270.560968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.560968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.560968 (E_RNA) where: Base-Base interactions energy: -183.126 where: short stacking energy: -82.075 Base-Backbone interact. energy: -0.109 local terms energy: -87.325824 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -23.429 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -182.513911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.513911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.513911 (E_RNA) where: Base-Base interactions energy: -110.653 where: short stacking energy: -63.133 Base-Backbone interact. energy: -0.074 local terms energy: -71.786455 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -13.705 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -106.476429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.476429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.476429 (E_RNA) where: Base-Base interactions energy: -40.441 where: short stacking energy: -37.639 Base-Backbone interact. energy: -0.064 local terms energy: -65.971122 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -3.107 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -346.738232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.738232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.738232 (E_RNA) where: Base-Base interactions energy: -228.918 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.609 local terms energy: -117.212035 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -34.319 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: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -331.004391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.004391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.004391 (E_RNA) where: Base-Base interactions energy: -228.575 where: short stacking energy: -104.112 Base-Backbone interact. energy: -0.425 local terms energy: -102.005071 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -27.884 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -320.806652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.806652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.806652 (E_RNA) where: Base-Base interactions energy: -212.229 where: short stacking energy: -89.512 Base-Backbone interact. energy: -0.230 local terms energy: -108.347051 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -27.634 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: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -288.098104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.098104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.098104 (E_RNA) where: Base-Base interactions energy: -191.757 where: short stacking energy: -92.012 Base-Backbone interact. energy: -0.407 local terms energy: -95.934473 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -19.009 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -277.053140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.053140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.053140 (E_RNA) where: Base-Base interactions energy: -178.807 where: short stacking energy: -94.399 Base-Backbone interact. energy: -0.009 local terms energy: -98.236627 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -24.869 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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -259.346511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.346511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.346511 (E_RNA) where: Base-Base interactions energy: -175.009 where: short stacking energy: -84.906 Base-Backbone interact. energy: 0.011 local terms energy: -84.347978 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -14.926 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -265.917951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.917951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.917951 (E_RNA) where: Base-Base interactions energy: -174.550 where: short stacking energy: -87.057 Base-Backbone interact. energy: -0.084 local terms energy: -91.284570 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -24.286 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: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -266.549848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.549848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.549848 (E_RNA) where: Base-Base interactions energy: -185.454 where: short stacking energy: -82.312 Base-Backbone interact. energy: -0.054 local terms energy: -81.041466 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -24.993 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: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -194.106501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.106501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.106501 (E_RNA) where: Base-Base interactions energy: -123.992 where: short stacking energy: -50.772 Base-Backbone interact. energy: -1.310 local terms energy: -68.805093 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -6.248 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: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -110.154908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.154908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.154908 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -40.787 Base-Backbone interact. energy: -0.151 local terms energy: -65.451572 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -4.317 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: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -350.390647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.390647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.390647 (E_RNA) where: Base-Base interactions energy: -231.314 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.935 local terms energy: -118.141359 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -33.365 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: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -329.537035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.537035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.537035 (E_RNA) where: Base-Base interactions energy: -218.794 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.169 local terms energy: -110.573829 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -31.616 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -307.897669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.897669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.897669 (E_RNA) where: Base-Base interactions energy: -209.366 where: short stacking energy: -84.907 Base-Backbone interact. energy: 0.354 local terms energy: -98.885258 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -22.956 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -295.363608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.363608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.363608 (E_RNA) where: Base-Base interactions energy: -200.040 where: short stacking energy: -81.325 Base-Backbone interact. energy: -0.049 local terms energy: -95.274541 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -25.974 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: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -293.705440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.705440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.705440 (E_RNA) where: Base-Base interactions energy: -197.790 where: short stacking energy: -86.494 Base-Backbone interact. energy: -0.013 local terms energy: -95.902920 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -24.496 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: 186 Temperature: 1.150000 Total energy: -266.969721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.969721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.969721 (E_RNA) where: Base-Base interactions energy: -178.168 where: short stacking energy: -89.039 Base-Backbone interact. energy: -0.077 local terms energy: -88.725172 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -24.451 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: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -266.615009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.615009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.615009 (E_RNA) where: Base-Base interactions energy: -182.660 where: short stacking energy: -71.070 Base-Backbone interact. energy: -0.926 local terms energy: -83.028749 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -16.866 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -250.077234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.077234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.077234 (E_RNA) where: Base-Base interactions energy: -165.743 where: short stacking energy: -76.994 Base-Backbone interact. energy: -0.192 local terms energy: -84.141974 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -20.596 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -178.381467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.381467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.381467 (E_RNA) where: Base-Base interactions energy: -105.365 where: short stacking energy: -60.568 Base-Backbone interact. energy: -1.101 local terms energy: -71.915746 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -11.165 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: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -101.532865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.532865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532865 (E_RNA) where: Base-Base interactions energy: -32.002 where: short stacking energy: -27.601 Base-Backbone interact. energy: -0.158 local terms energy: -69.372771 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -5.603 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -348.617737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.617737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.617737 (E_RNA) where: Base-Base interactions energy: -235.982 where: short stacking energy: -104.921 Base-Backbone interact. energy: -0.130 local terms energy: -112.506015 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -29.220 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: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -319.451205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.451205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.451205 (E_RNA) where: Base-Base interactions energy: -230.614 where: short stacking energy: -100.012 Base-Backbone interact. energy: 0.037 local terms energy: -88.874031 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -24.110 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: 187 Temperature: 1.000000 Total energy: -312.309007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.309007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.309007 (E_RNA) where: Base-Base interactions energy: -208.763 where: short stacking energy: -98.886 Base-Backbone interact. energy: -0.650 local terms energy: -102.895404 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -27.354 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: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -299.109416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.109416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.109416 (E_RNA) where: Base-Base interactions energy: -199.700 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.161 local terms energy: -99.248816 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -28.116 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: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -278.922877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.922877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.922877 (E_RNA) where: Base-Base interactions energy: -187.523 where: short stacking energy: -80.627 Base-Backbone interact. energy: -1.726 local terms energy: -89.673434 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -19.077 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: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -254.932931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.932931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.932931 (E_RNA) where: Base-Base interactions energy: -159.322 where: short stacking energy: -71.107 Base-Backbone interact. energy: -0.177 local terms energy: -95.434394 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -18.965 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -275.428065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.428065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.428065 (E_RNA) where: Base-Base interactions energy: -178.948 where: short stacking energy: -80.786 Base-Backbone interact. energy: -0.166 local terms energy: -96.313722 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -27.389 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -231.076563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.076563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.076563 (E_RNA) where: Base-Base interactions energy: -153.278 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.348 local terms energy: -77.450825 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -14.274 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -194.650104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.650104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.650104 (E_RNA) where: Base-Base interactions energy: -106.958 where: short stacking energy: -59.208 Base-Backbone interact. energy: 0.081 local terms energy: -87.773556 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -15.724 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -103.024437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.024437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.024437 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -33.871 Base-Backbone interact. energy: -0.001 local terms energy: -69.151974 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -4.847 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -319.605021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.605021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.605021 (E_RNA) where: Base-Base interactions energy: -218.162 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.083 local terms energy: -101.360011 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -26.732 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: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -337.004987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.004987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.004987 (E_RNA) where: Base-Base interactions energy: -227.189 where: short stacking energy: -106.311 Base-Backbone interact. energy: -0.108 local terms energy: -109.708142 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -30.299 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: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -308.585706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.585706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.585706 (E_RNA) where: Base-Base interactions energy: -218.778 where: short stacking energy: -86.082 Base-Backbone interact. energy: -0.488 local terms energy: -89.319549 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -21.767 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: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -307.889406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.889406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.889406 (E_RNA) where: Base-Base interactions energy: -203.515 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.337 local terms energy: -104.037625 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -30.132 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: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -268.231145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.231145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.231145 (E_RNA) where: Base-Base interactions energy: -174.042 where: short stacking energy: -75.078 Base-Backbone interact. energy: 1.024 local terms energy: -95.213390 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -23.705 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -268.441050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.441050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.441050 (E_RNA) where: Base-Base interactions energy: -183.122 where: short stacking energy: -77.654 Base-Backbone interact. energy: 0.051 local terms energy: -85.370065 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -17.506 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -258.035746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.035746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.035746 (E_RNA) where: Base-Base interactions energy: -169.870 where: short stacking energy: -76.793 Base-Backbone interact. energy: -0.449 local terms energy: -87.716247 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -18.570 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -244.467454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.467454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.467454 (E_RNA) where: Base-Base interactions energy: -153.622 where: short stacking energy: -74.313 Base-Backbone interact. energy: -0.802 local terms energy: -90.043611 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -18.350 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: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -194.843987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.843987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.843987 (E_RNA) where: Base-Base interactions energy: -106.072 where: short stacking energy: -46.306 Base-Backbone interact. energy: -1.464 local terms energy: -87.307320 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -9.950 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: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -118.279715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.279715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.279715 (E_RNA) where: Base-Base interactions energy: -47.309 where: short stacking energy: -45.758 Base-Backbone interact. energy: -0.104 local terms energy: -70.866500 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -10.197 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: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -321.786830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.786830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.786830 (E_RNA) where: Base-Base interactions energy: -212.288 where: short stacking energy: -103.598 Base-Backbone interact. energy: -0.121 local terms energy: -109.377932 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -29.629 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: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -346.365277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.365277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.365277 (E_RNA) where: Base-Base interactions energy: -239.137 where: short stacking energy: -104.911 Base-Backbone interact. energy: 0.002 local terms energy: -107.230379 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -29.673 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -306.569967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.569967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.569967 (E_RNA) where: Base-Base interactions energy: -206.705 where: short stacking energy: -94.907 Base-Backbone interact. energy: -0.270 local terms energy: -99.595081 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -27.965 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: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -301.169910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.169910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.169910 (E_RNA) where: Base-Base interactions energy: -198.501 where: short stacking energy: -93.262 Base-Backbone interact. energy: -1.262 local terms energy: -101.407216 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -25.824 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -296.721052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.721052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.721052 (E_RNA) where: Base-Base interactions energy: -198.373 where: short stacking energy: -85.826 Base-Backbone interact. energy: -0.156 local terms energy: -98.192336 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -19.712 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -265.028756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.028756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.028756 (E_RNA) where: Base-Base interactions energy: -185.874 where: short stacking energy: -70.569 Base-Backbone interact. energy: 2.267 local terms energy: -81.422493 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -16.733 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -264.860519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.860519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.860519 (E_RNA) where: Base-Base interactions energy: -172.858 where: short stacking energy: -82.694 Base-Backbone interact. energy: -0.421 local terms energy: -91.581458 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -24.866 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -195.013016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.013016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.013016 (E_RNA) where: Base-Base interactions energy: -109.504 where: short stacking energy: -63.808 Base-Backbone interact. energy: -0.798 local terms energy: -84.711060 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -14.873 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -228.095072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.095072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.095072 (E_RNA) where: Base-Base interactions energy: -140.349 where: short stacking energy: -63.302 Base-Backbone interact. energy: -0.053 local terms energy: -87.692932 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -15.619 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -106.471330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.471330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.471330 (E_RNA) where: Base-Base interactions energy: -35.142 where: short stacking energy: -29.485 Base-Backbone interact. energy: -0.086 local terms energy: -71.242789 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -4.974 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: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -350.810729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.810729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.810729 (E_RNA) where: Base-Base interactions energy: -234.999 where: short stacking energy: -108.554 Base-Backbone interact. energy: -0.002 local terms energy: -115.810008 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -35.015 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -314.825803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.825803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.825803 (E_RNA) where: Base-Base interactions energy: -206.659 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.048 local terms energy: -108.118164 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -29.404 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: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -302.192935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.192935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.192935 (E_RNA) where: Base-Base interactions energy: -199.109 where: short stacking energy: -91.045 Base-Backbone interact. energy: -0.564 local terms energy: -102.520458 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -27.391 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -295.987273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.987273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.987273 (E_RNA) where: Base-Base interactions energy: -204.453 where: short stacking energy: -86.251 Base-Backbone interact. energy: -0.620 local terms energy: -90.914240 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -21.879 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: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -293.791698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.791698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.791698 (E_RNA) where: Base-Base interactions energy: -205.214 where: short stacking energy: -82.002 Base-Backbone interact. energy: 1.330 local terms energy: -89.907158 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -13.459 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -269.171799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.171799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.171799 (E_RNA) where: Base-Base interactions energy: -182.846 where: short stacking energy: -77.086 Base-Backbone interact. energy: 2.043 local terms energy: -88.369420 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -16.892 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -260.932220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.932220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.932220 (E_RNA) where: Base-Base interactions energy: -173.424 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.131 local terms energy: -87.377360 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -19.806 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: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -205.422443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.422443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.422443 (E_RNA) where: Base-Base interactions energy: -121.723 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.747 local terms energy: -82.952993 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -8.436 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: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -191.398378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.398378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.398378 (E_RNA) where: Base-Base interactions energy: -124.257 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.299 local terms energy: -66.842836 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -12.152 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -111.487832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.487832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.487832 (E_RNA) where: Base-Base interactions energy: -35.472 where: short stacking energy: -35.472 Base-Backbone interact. energy: -0.256 local terms energy: -75.759083 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -6.564 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -357.027370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.027370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.027370 (E_RNA) where: Base-Base interactions energy: -235.789 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.339 local terms energy: -120.899245 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -36.212 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -308.605473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.605473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.605473 (E_RNA) where: Base-Base interactions energy: -203.218 where: short stacking energy: -91.188 Base-Backbone interact. energy: -0.330 local terms energy: -105.057371 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -25.994 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -321.032250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.032250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.032250 (E_RNA) where: Base-Base interactions energy: -211.990 where: short stacking energy: -103.002 Base-Backbone interact. energy: -0.157 local terms energy: -108.885812 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.752 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -305.609502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.609502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.609502 (E_RNA) where: Base-Base interactions energy: -202.961 where: short stacking energy: -90.486 Base-Backbone interact. energy: -1.126 local terms energy: -101.522374 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -26.568 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -309.067000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.067000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.067000 (E_RNA) where: Base-Base interactions energy: -207.840 where: short stacking energy: -89.105 Base-Backbone interact. energy: -0.225 local terms energy: -101.002277 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -22.824 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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -282.689635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.689635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.689635 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -88.849 Base-Backbone interact. energy: -0.200 local terms energy: -89.319182 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -21.700 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -266.656238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.656238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.656238 (E_RNA) where: Base-Base interactions energy: -181.377 where: short stacking energy: -74.637 Base-Backbone interact. energy: -1.384 local terms energy: -83.894961 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -17.931 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -222.342535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.342535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.342535 (E_RNA) where: Base-Base interactions energy: -149.402 where: short stacking energy: -75.233 Base-Backbone interact. energy: 1.694 local terms energy: -74.634286 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -21.872 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -187.623938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.623938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.623938 (E_RNA) where: Base-Base interactions energy: -118.721 where: short stacking energy: -54.231 Base-Backbone interact. energy: -1.199 local terms energy: -67.703376 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -5.777 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -107.294046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.294046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.294046 (E_RNA) where: Base-Base interactions energy: -43.289 where: short stacking energy: -31.109 Base-Backbone interact. energy: -0.191 local terms energy: -63.813565 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -3.214 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -348.625237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.625237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.625237 (E_RNA) where: Base-Base interactions energy: -232.846 where: short stacking energy: -107.619 Base-Backbone interact. energy: -0.009 local terms energy: -115.769692 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -33.157 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -313.252328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.252328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.252328 (E_RNA) where: Base-Base interactions energy: -211.092 where: short stacking energy: -84.289 Base-Backbone interact. energy: -0.026 local terms energy: -102.134191 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -24.304 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: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -300.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.858018 (E_RNA) where: Base-Base interactions energy: -206.121 where: short stacking energy: -87.628 Base-Backbone interact. energy: -0.155 local terms energy: -94.581451 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -22.858 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: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -313.637213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.637213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.637213 (E_RNA) where: Base-Base interactions energy: -216.737 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.946 local terms energy: -95.954547 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -19.979 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -303.499901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.499901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.499901 (E_RNA) where: Base-Base interactions energy: -200.961 where: short stacking energy: -86.856 Base-Backbone interact. energy: -0.019 local terms energy: -102.520159 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -24.059 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -283.809480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.809480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.809480 (E_RNA) where: Base-Base interactions energy: -190.325 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.320 local terms energy: -93.164690 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -23.836 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -269.758961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.758961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.758961 (E_RNA) where: Base-Base interactions energy: -173.869 where: short stacking energy: -75.711 Base-Backbone interact. energy: -0.024 local terms energy: -95.866074 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -21.137 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: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -212.434119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.434119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.434119 (E_RNA) where: Base-Base interactions energy: -134.031 where: short stacking energy: -70.245 Base-Backbone interact. energy: -0.699 local terms energy: -77.704865 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -16.245 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -174.730175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.730175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.730175 (E_RNA) where: Base-Base interactions energy: -103.095 where: short stacking energy: -58.723 Base-Backbone interact. energy: 3.332 local terms energy: -74.966873 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -13.693 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -104.508237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.508237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.508237 (E_RNA) where: Base-Base interactions energy: -39.403 where: short stacking energy: -26.010 Base-Backbone interact. energy: -0.158 local terms energy: -64.947781 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: 3.500 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: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -351.771776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.771776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.771776 (E_RNA) where: Base-Base interactions energy: -238.027 where: short stacking energy: -104.728 Base-Backbone interact. energy: -0.079 local terms energy: -113.666162 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -33.421 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: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -317.440604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.440604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.440604 (E_RNA) where: Base-Base interactions energy: -214.367 where: short stacking energy: -93.377 Base-Backbone interact. energy: -0.733 local terms energy: -102.341232 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -24.639 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -314.916482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.916482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.916482 (E_RNA) where: Base-Base interactions energy: -207.986 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.874 local terms energy: -106.055693 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -22.570 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: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -308.311027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.311027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.311027 (E_RNA) where: Base-Base interactions energy: -206.685 where: short stacking energy: -87.153 Base-Backbone interact. energy: -0.982 local terms energy: -100.644591 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -20.439 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: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -301.870665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.870665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.870665 (E_RNA) where: Base-Base interactions energy: -200.893 where: short stacking energy: -92.007 Base-Backbone interact. energy: 0.054 local terms energy: -101.032209 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -23.947 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: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -287.216402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.216402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.216402 (E_RNA) where: Base-Base interactions energy: -188.786 where: short stacking energy: -79.214 Base-Backbone interact. energy: -0.006 local terms energy: -98.424755 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -22.452 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -258.230991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.230991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.230991 (E_RNA) where: Base-Base interactions energy: -170.277 where: short stacking energy: -79.780 Base-Backbone interact. energy: -0.056 local terms energy: -87.898292 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -20.581 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: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -183.321341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.321341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.321341 (E_RNA) where: Base-Base interactions energy: -99.715 where: short stacking energy: -66.640 Base-Backbone interact. energy: -0.008 local terms energy: -83.598640 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -19.205 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -219.293579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.293579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.293579 (E_RNA) where: Base-Base interactions energy: -148.198 where: short stacking energy: -69.375 Base-Backbone interact. energy: 0.406 local terms energy: -71.501485 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -11.303 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -107.891773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.891773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.891773 (E_RNA) where: Base-Base interactions energy: -50.958 where: short stacking energy: -50.958 Base-Backbone interact. energy: -0.591 local terms energy: -56.342990 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -5.380 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: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -361.699704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.699704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.699704 (E_RNA) where: Base-Base interactions energy: -249.622 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.724 local terms energy: -111.353714 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -31.974 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -302.279555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.279555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.279555 (E_RNA) where: Base-Base interactions energy: -201.118 where: short stacking energy: -96.939 Base-Backbone interact. energy: -0.427 local terms energy: -100.734716 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -24.971 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -308.498770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.498770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.498770 (E_RNA) where: Base-Base interactions energy: -203.085 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.107 local terms energy: -105.306387 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -24.126 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: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -307.335235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.335235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.335235 (E_RNA) where: Base-Base interactions energy: -215.432 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.510 local terms energy: -91.392745 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -25.653 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -296.184435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.184435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.184435 (E_RNA) where: Base-Base interactions energy: -188.927 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.044 local terms energy: -107.213543 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -23.530 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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -267.296972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.296972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.296972 (E_RNA) where: Base-Base interactions energy: -174.389 where: short stacking energy: -75.550 Base-Backbone interact. energy: 0.128 local terms energy: -93.036496 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -19.195 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -266.403900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.403900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.403900 (E_RNA) where: Base-Base interactions energy: -174.826 where: short stacking energy: -78.720 Base-Backbone interact. energy: -1.016 local terms energy: -90.561450 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -25.765 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: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -186.185381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.185381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.185381 (E_RNA) where: Base-Base interactions energy: -115.310 where: short stacking energy: -64.725 Base-Backbone interact. energy: 1.329 local terms energy: -72.204337 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -11.774 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -220.461911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.461911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.461911 (E_RNA) where: Base-Base interactions energy: -143.680 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.363 local terms energy: -76.419167 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -16.322 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -104.529823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.529823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.529823 (E_RNA) where: Base-Base interactions energy: -42.247 where: short stacking energy: -31.150 Base-Backbone interact. energy: -1.407 local terms energy: -60.876375 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -2.175 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: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -352.207810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.207810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.207810 (E_RNA) where: Base-Base interactions energy: -237.999 where: short stacking energy: -116.353 Base-Backbone interact. energy: -1.053 local terms energy: -113.156579 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -32.866 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: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -318.852380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.852380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.852380 (E_RNA) where: Base-Base interactions energy: -219.586 where: short stacking energy: -100.400 Base-Backbone interact. energy: -0.374 local terms energy: -98.892739 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -25.688 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -316.754264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.754264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.754264 (E_RNA) where: Base-Base interactions energy: -212.537 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.006 local terms energy: -104.211429 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -27.980 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: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -321.352214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.352214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.352214 (E_RNA) where: Base-Base interactions energy: -217.928 where: short stacking energy: -90.801 Base-Backbone interact. energy: -0.030 local terms energy: -103.394858 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -25.818 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: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -308.397572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.397572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.397572 (E_RNA) where: Base-Base interactions energy: -204.898 where: short stacking energy: -103.103 Base-Backbone interact. energy: -0.027 local terms energy: -103.472128 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -24.681 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: 195 Temperature: 1.150000 Total energy: -280.770622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.770622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.770622 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -85.960 Base-Backbone interact. energy: -0.177 local terms energy: -86.360302 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -19.924 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -270.701557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.701557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.701557 (E_RNA) where: Base-Base interactions energy: -171.360 where: short stacking energy: -95.124 Base-Backbone interact. energy: -0.048 local terms energy: -99.293192 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -26.763 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -195.040894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.040894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.040894 (E_RNA) where: Base-Base interactions energy: -123.429 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.751 local terms energy: -70.860801 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -6.530 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -184.046056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.046056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.046056 (E_RNA) where: Base-Base interactions energy: -115.284 where: short stacking energy: -60.117 Base-Backbone interact. energy: 0.148 local terms energy: -68.910443 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -10.001 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -13.616 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: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -112.755868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.755868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.755868 (E_RNA) where: Base-Base interactions energy: -54.194 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.203 local terms energy: -58.358722 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -7.306 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: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -349.290568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.290568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.290568 (E_RNA) where: Base-Base interactions energy: -233.684 where: short stacking energy: -110.912 Base-Backbone interact. energy: -0.282 local terms energy: -115.324910 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.807 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: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -319.602432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.602432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.602432 (E_RNA) where: Base-Base interactions energy: -214.458 where: short stacking energy: -86.842 Base-Backbone interact. energy: -1.718 local terms energy: -103.425956 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -21.896 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -322.527007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.527007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.527007 (E_RNA) where: Base-Base interactions energy: -223.960 where: short stacking energy: -91.837 Base-Backbone interact. energy: -0.278 local terms energy: -98.288836 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -20.884 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: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -307.115335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.115335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.115335 (E_RNA) where: Base-Base interactions energy: -201.161 where: short stacking energy: -88.689 Base-Backbone interact. energy: -1.277 local terms energy: -104.678214 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -24.785 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: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -290.830600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.830600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.830600 (E_RNA) where: Base-Base interactions energy: -189.806 where: short stacking energy: -94.004 Base-Backbone interact. energy: 0.004 local terms energy: -101.028979 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -24.515 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: 196 Temperature: 1.150000 Total energy: -264.455624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.455624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.455624 (E_RNA) where: Base-Base interactions energy: -179.597 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.176 local terms energy: -84.682892 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -17.109 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -262.391884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.391884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.391884 (E_RNA) where: Base-Base interactions energy: -162.039 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.158 local terms energy: -100.194919 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -25.651 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: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -190.113791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.113791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.113791 (E_RNA) where: Base-Base interactions energy: -116.969 where: short stacking energy: -62.771 Base-Backbone interact. energy: -0.215 local terms energy: -72.930095 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -12.016 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: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -171.069840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.069840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.069840 (E_RNA) where: Base-Base interactions energy: -100.002 where: short stacking energy: -49.095 Base-Backbone interact. energy: -0.304 local terms energy: -70.763752 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -4.976 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -123.634849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.634849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.634849 (E_RNA) where: Base-Base interactions energy: -68.840 where: short stacking energy: -31.711 Base-Backbone interact. energy: 0.637 local terms energy: -55.431772 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -10.059 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -2.710 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: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -358.065413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.065413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.065413 (E_RNA) where: Base-Base interactions energy: -230.289 where: short stacking energy: -108.218 Base-Backbone interact. energy: -0.001 local terms energy: -127.775006 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -33.571 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: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -323.998123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.998123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.998123 (E_RNA) where: Base-Base interactions energy: -214.128 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.476 local terms energy: -109.394047 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -25.591 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -304.750945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.750945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.750945 (E_RNA) where: Base-Base interactions energy: -205.398 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.207 local terms energy: -99.145998 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -24.797 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: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -320.727681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.727681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.727681 (E_RNA) where: Base-Base interactions energy: -223.296 where: short stacking energy: -96.731 Base-Backbone interact. energy: -0.098 local terms energy: -97.334220 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -29.358 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: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -294.147835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.147835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.147835 (E_RNA) where: Base-Base interactions energy: -196.639 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.131 local terms energy: -97.377904 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -26.136 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -280.627866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.627866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.627866 (E_RNA) where: Base-Base interactions energy: -185.118 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.204 local terms energy: -95.305845 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -27.331 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: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -281.750241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.750241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.750241 (E_RNA) where: Base-Base interactions energy: -189.073 where: short stacking energy: -91.147 Base-Backbone interact. energy: 0.058 local terms energy: -92.735395 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -26.795 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: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -184.733666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.733666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.733666 (E_RNA) where: Base-Base interactions energy: -106.725 where: short stacking energy: -65.608 Base-Backbone interact. energy: -0.252 local terms energy: -77.756436 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -7.893 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -207.304088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.304088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.304088 (E_RNA) where: Base-Base interactions energy: -131.296 where: short stacking energy: -62.217 Base-Backbone interact. energy: 0.401 local terms energy: -76.409507 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -10.478 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: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -105.776527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.776527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.776527 (E_RNA) where: Base-Base interactions energy: -36.218 where: short stacking energy: -33.007 Base-Backbone interact. energy: -1.181 local terms energy: -68.377743 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: 2.634 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -352.916866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.916866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.916866 (E_RNA) where: Base-Base interactions energy: -237.139 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.002 local terms energy: -115.776550 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -34.222 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -317.272202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.272202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.272202 (E_RNA) where: Base-Base interactions energy: -210.508 where: short stacking energy: -102.279 Base-Backbone interact. energy: -1.257 local terms energy: -105.508046 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -28.099 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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -297.878510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.878510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.878510 (E_RNA) where: Base-Base interactions energy: -196.458 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.042 local terms energy: -101.378214 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -27.470 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -311.705093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.705093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.705093 (E_RNA) where: Base-Base interactions energy: -210.678 where: short stacking energy: -93.189 Base-Backbone interact. energy: -0.010 local terms energy: -101.017504 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -27.104 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -268.742961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.742961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.742961 (E_RNA) where: Base-Base interactions energy: -189.577 where: short stacking energy: -86.716 Base-Backbone interact. energy: -0.177 local terms energy: -78.989241 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -17.908 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: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -259.829124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.829124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.829124 (E_RNA) where: Base-Base interactions energy: -175.743 where: short stacking energy: -77.944 Base-Backbone interact. energy: -1.699 local terms energy: -82.387484 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -21.132 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -272.872010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.872010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.872010 (E_RNA) where: Base-Base interactions energy: -193.017 where: short stacking energy: -89.316 Base-Backbone interact. energy: -0.126 local terms energy: -79.728818 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -18.294 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: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -181.094495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.094495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.094495 (E_RNA) where: Base-Base interactions energy: -102.256 where: short stacking energy: -54.079 Base-Backbone interact. energy: -0.098 local terms energy: -78.741315 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -11.062 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -220.601378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.601378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.601378 (E_RNA) where: Base-Base interactions energy: -150.089 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.869 local terms energy: -69.643229 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -10.037 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -149.039422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.039422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.039422 (E_RNA) where: Base-Base interactions energy: -83.792 where: short stacking energy: -43.787 Base-Backbone interact. energy: 0.313 local terms energy: -65.560835 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -6.764 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -349.802465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.802465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.802465 (E_RNA) where: Base-Base interactions energy: -242.656 where: short stacking energy: -107.143 Base-Backbone interact. energy: 1.975 local terms energy: -109.121850 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -32.515 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: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -311.308124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.308124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.308124 (E_RNA) where: Base-Base interactions energy: -212.260 where: short stacking energy: -96.464 Base-Backbone interact. energy: -0.580 local terms energy: -98.468362 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -27.228 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -316.738347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.738347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.738347 (E_RNA) where: Base-Base interactions energy: -204.255 where: short stacking energy: -89.745 Base-Backbone interact. energy: -0.740 local terms energy: -111.743287 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -27.657 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -325.783842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.783842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.783842 (E_RNA) where: Base-Base interactions energy: -214.286 where: short stacking energy: -93.391 Base-Backbone interact. energy: -0.487 local terms energy: -111.010686 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -32.768 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: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -297.553830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.553830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.553830 (E_RNA) where: Base-Base interactions energy: -205.295 where: short stacking energy: -92.223 Base-Backbone interact. energy: -0.015 local terms energy: -92.243338 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -23.490 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: 199 Temperature: 1.150000 Total energy: -285.471133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.471133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.471133 (E_RNA) where: Base-Base interactions energy: -193.403 where: short stacking energy: -86.008 Base-Backbone interact. energy: -0.745 local terms energy: -91.323081 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -23.698 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: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -276.805112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.805112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.805112 (E_RNA) where: Base-Base interactions energy: -181.845 where: short stacking energy: -79.074 Base-Backbone interact. energy: -0.258 local terms energy: -94.701731 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -21.769 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -187.608597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.608597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.608597 (E_RNA) where: Base-Base interactions energy: -112.493 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.695 local terms energy: -74.420693 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: -9.852 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: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -166.828011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.828011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.828011 (E_RNA) where: Base-Base interactions energy: -104.097 where: short stacking energy: -52.945 Base-Backbone interact. energy: -0.294 local terms energy: -62.437224 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -9.166 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -8.837 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: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -151.661637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.661637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.661637 (E_RNA) where: Base-Base interactions energy: -82.127 where: short stacking energy: -41.725 Base-Backbone interact. energy: -0.196 local terms energy: -69.338295 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -9.700 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -356.044297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.044297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.044297 (E_RNA) where: Base-Base interactions energy: -244.873 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.490 local terms energy: -110.681788 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -32.746 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: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -315.592809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.592809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.592809 (E_RNA) where: Base-Base interactions energy: -205.503 where: short stacking energy: -92.711 Base-Backbone interact. energy: -1.188 local terms energy: -108.901850 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -25.933 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: 200 Temperature: 1.000000 Total energy: -328.047084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.047084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.047084 (E_RNA) where: Base-Base interactions energy: -218.293 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.050 local terms energy: -109.704297 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -33.857 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -310.825941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.825941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.825941 (E_RNA) where: Base-Base interactions energy: -213.001 where: short stacking energy: -96.728 Base-Backbone interact. energy: -0.734 local terms energy: -97.090992 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -26.537 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: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -292.403266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.403266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.403266 (E_RNA) where: Base-Base interactions energy: -187.008 where: short stacking energy: -81.575 Base-Backbone interact. energy: -0.010 local terms energy: -105.385190 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -25.759 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: 200 Temperature: 1.150000 Total energy: -284.306768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.306768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.306768 (E_RNA) where: Base-Base interactions energy: -189.885 where: short stacking energy: -92.183 Base-Backbone interact. energy: -0.022 local terms energy: -94.398991 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -20.887 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -275.792263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.792263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.792263 (E_RNA) where: Base-Base interactions energy: -187.059 where: short stacking energy: -87.482 Base-Backbone interact. energy: -0.798 local terms energy: -87.935339 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -21.924 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: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -194.375509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.375509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.375509 (E_RNA) where: Base-Base interactions energy: -104.073 where: short stacking energy: -65.229 Base-Backbone interact. energy: 0.268 local terms energy: -90.570219 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -17.435 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: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -192.554062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.554062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.554062 (E_RNA) where: Base-Base interactions energy: -113.329 where: short stacking energy: -55.862 Base-Backbone interact. energy: -0.223 local terms energy: -79.001743 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -7.562 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: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -117.890712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.890712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.890712 (E_RNA) where: Base-Base interactions energy: -39.473 where: short stacking energy: -39.271 Base-Backbone interact. energy: -0.173 local terms energy: -78.244223 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -5.771 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -354.423091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.423091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.423091 (E_RNA) where: Base-Base interactions energy: -241.637 where: short stacking energy: -106.607 Base-Backbone interact. energy: -1.394 local terms energy: -111.392109 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -30.437 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -329.685403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.685403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.685403 (E_RNA) where: Base-Base interactions energy: -229.605 where: short stacking energy: -99.423 Base-Backbone interact. energy: -0.609 local terms energy: -99.471291 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -30.660 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -308.158014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.158014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.158014 (E_RNA) where: Base-Base interactions energy: -208.599 where: short stacking energy: -88.402 Base-Backbone interact. energy: -0.918 local terms energy: -98.641326 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -24.424 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -315.840533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.840533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.840533 (E_RNA) where: Base-Base interactions energy: -219.030 where: short stacking energy: -88.302 Base-Backbone interact. energy: -0.640 local terms energy: -96.170766 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -24.010 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -301.760722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.760722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.760722 (E_RNA) where: Base-Base interactions energy: -203.817 where: short stacking energy: -84.958 Base-Backbone interact. energy: 0.592 local terms energy: -98.535077 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -23.440 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: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -285.891521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.891521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.891521 (E_RNA) where: Base-Base interactions energy: -189.755 where: short stacking energy: -84.595 Base-Backbone interact. energy: -0.503 local terms energy: -95.633582 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -22.377 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: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -241.620661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.620661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.620661 (E_RNA) where: Base-Base interactions energy: -168.399 where: short stacking energy: -70.383 Base-Backbone interact. energy: -0.332 local terms energy: -72.890477 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -13.956 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: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -177.159756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.159756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.159756 (E_RNA) where: Base-Base interactions energy: -98.628 where: short stacking energy: -48.215 Base-Backbone interact. energy: 1.191 local terms energy: -79.722121 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -8.328 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: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -189.619632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.619632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.619632 (E_RNA) where: Base-Base interactions energy: -120.946 where: short stacking energy: -67.838 Base-Backbone interact. energy: -1.702 local terms energy: -66.971896 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -5.880 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: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -103.452274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.452274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.452274 (E_RNA) where: Base-Base interactions energy: -32.385 where: short stacking energy: -30.934 Base-Backbone interact. energy: -0.083 local terms energy: -70.984588 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -1.720 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -336.520986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.520986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.520986 (E_RNA) where: Base-Base interactions energy: -225.485 where: short stacking energy: -97.197 Base-Backbone interact. energy: -0.089 local terms energy: -110.947780 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -27.094 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: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -341.333614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.333614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.333614 (E_RNA) where: Base-Base interactions energy: -230.342 where: short stacking energy: -100.996 Base-Backbone interact. energy: -0.045 local terms energy: -110.946298 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -30.565 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -317.231176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.231176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.231176 (E_RNA) where: Base-Base interactions energy: -218.959 where: short stacking energy: -91.429 Base-Backbone interact. energy: -0.047 local terms energy: -98.225413 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -23.865 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -308.108773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.108773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.108773 (E_RNA) where: Base-Base interactions energy: -211.163 where: short stacking energy: -101.157 Base-Backbone interact. energy: -1.060 local terms energy: -95.885767 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -28.858 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: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -299.822411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.822411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.822411 (E_RNA) where: Base-Base interactions energy: -213.102 where: short stacking energy: -94.560 Base-Backbone interact. energy: 0.849 local terms energy: -87.569058 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -20.668 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -297.992817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.992817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.992817 (E_RNA) where: Base-Base interactions energy: -199.451 where: short stacking energy: -90.742 Base-Backbone interact. energy: -0.017 local terms energy: -98.524249 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -24.755 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: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -193.198572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.198572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.198572 (E_RNA) where: Base-Base interactions energy: -119.167 where: short stacking energy: -57.892 Base-Backbone interact. energy: -0.190 local terms energy: -73.841377 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -8.705 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: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -238.517543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.517543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.517543 (E_RNA) where: Base-Base interactions energy: -154.024 where: short stacking energy: -67.316 Base-Backbone interact. energy: 0.577 local terms energy: -85.070217 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -15.092 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: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -204.693850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.693850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.693850 (E_RNA) where: Base-Base interactions energy: -130.695 where: short stacking energy: -62.220 Base-Backbone interact. energy: 1.534 local terms energy: -75.532652 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -12.583 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: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -129.235672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.235672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.235672 (E_RNA) where: Base-Base interactions energy: -71.761 where: short stacking energy: -43.263 Base-Backbone interact. energy: -0.481 local terms energy: -56.993521 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -9.887 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -6.473 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -351.090907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.090907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.090907 (E_RNA) where: Base-Base interactions energy: -240.979 where: short stacking energy: -113.707 Base-Backbone interact. energy: -0.412 local terms energy: -109.700239 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -31.310 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -335.006771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.006771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.006771 (E_RNA) where: Base-Base interactions energy: -231.913 where: short stacking energy: -105.848 Base-Backbone interact. energy: -0.041 local terms energy: -103.052775 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -28.292 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -322.814979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.814979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.814979 (E_RNA) where: Base-Base interactions energy: -212.937 where: short stacking energy: -97.405 Base-Backbone interact. energy: -0.461 local terms energy: -109.416731 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -26.050 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: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -283.070307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.070307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.070307 (E_RNA) where: Base-Base interactions energy: -194.569 where: short stacking energy: -85.839 Base-Backbone interact. energy: -0.075 local terms energy: -88.426305 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -18.814 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: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -291.827925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.827925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.827925 (E_RNA) where: Base-Base interactions energy: -208.659 where: short stacking energy: -89.733 Base-Backbone interact. energy: 0.680 local terms energy: -83.848556 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -22.926 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: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -287.441846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.441846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.441846 (E_RNA) where: Base-Base interactions energy: -186.380 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.190 local terms energy: -100.872016 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -20.220 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: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -186.438833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.438833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.438833 (E_RNA) where: Base-Base interactions energy: -113.302 where: short stacking energy: -63.145 Base-Backbone interact. energy: -0.268 local terms energy: -72.869622 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -11.129 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -15.024 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -239.115195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.115195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.115195 (E_RNA) where: Base-Base interactions energy: -157.358 where: short stacking energy: -62.025 Base-Backbone interact. energy: -0.208 local terms energy: -81.549083 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -15.027 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -231.665799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.665799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.665799 (E_RNA) where: Base-Base interactions energy: -148.741 where: short stacking energy: -59.736 Base-Backbone interact. energy: 0.397 local terms energy: -83.321186 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -9.295 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -101.203469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.203469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.203469 (E_RNA) where: Base-Base interactions energy: -39.985 where: short stacking energy: -27.350 Base-Backbone interact. energy: -0.449 local terms energy: -60.769647 where: bonds (distance) C4'-P energy: -9.617 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -3.179 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -353.114123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.114123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.114123 (E_RNA) where: Base-Base interactions energy: -242.812 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.723 local terms energy: -109.578374 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -33.378 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -335.812062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.812062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.812062 (E_RNA) where: Base-Base interactions energy: -230.972 where: short stacking energy: -105.869 Base-Backbone interact. energy: -0.075 local terms energy: -104.765581 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -32.283 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -318.179841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.179841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.179841 (E_RNA) where: Base-Base interactions energy: -214.641 where: short stacking energy: -103.306 Base-Backbone interact. energy: -0.070 local terms energy: -103.468491 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -31.369 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: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -309.425826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.425826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.425826 (E_RNA) where: Base-Base interactions energy: -211.665 where: short stacking energy: -96.439 Base-Backbone interact. energy: -0.001 local terms energy: -97.759410 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -28.171 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -284.783423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.783423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.783423 (E_RNA) where: Base-Base interactions energy: -193.646 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.024 local terms energy: -91.113641 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -21.981 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: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -278.247496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.247496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.247496 (E_RNA) where: Base-Base interactions energy: -192.009 where: short stacking energy: -79.884 Base-Backbone interact. energy: -1.485 local terms energy: -84.754002 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -17.697 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: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -257.268649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.268649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.268649 (E_RNA) where: Base-Base interactions energy: -168.608 where: short stacking energy: -75.373 Base-Backbone interact. energy: 1.060 local terms energy: -89.720891 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -15.326 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: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -181.622953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.622953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.622953 (E_RNA) where: Base-Base interactions energy: -99.250 where: short stacking energy: -54.587 Base-Backbone interact. energy: -0.124 local terms energy: -82.248733 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -12.668 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: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -221.173200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.173200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.173200 (E_RNA) where: Base-Base interactions energy: -148.315 where: short stacking energy: -64.941 Base-Backbone interact. energy: 1.792 local terms energy: -74.650126 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -6.839 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -114.188544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.188544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.188544 (E_RNA) where: Base-Base interactions energy: -57.909 where: short stacking energy: -30.424 Base-Backbone interact. energy: -0.509 local terms energy: -55.771194 where: bonds (distance) C4'-P energy: -8.561 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -7.792 tors. eta vs tors. theta energy: 0.444 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: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -349.477004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.477004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.477004 (E_RNA) where: Base-Base interactions energy: -229.334 where: short stacking energy: -108.103 Base-Backbone interact. energy: -0.851 local terms energy: -119.291799 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -34.152 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: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -318.908433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.908433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.908433 (E_RNA) where: Base-Base interactions energy: -213.073 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.052 local terms energy: -105.783588 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -28.185 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: 205 Temperature: 1.000000 Total energy: -331.561589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.561589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.561589 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -95.230 Base-Backbone interact. energy: -1.650 local terms energy: -101.672898 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -27.923 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: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -303.418145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.418145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.418145 (E_RNA) where: Base-Base interactions energy: -203.006 where: short stacking energy: -98.414 Base-Backbone interact. energy: -0.791 local terms energy: -99.621543 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -28.444 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -281.197343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.197343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.197343 (E_RNA) where: Base-Base interactions energy: -189.955 where: short stacking energy: -73.100 Base-Backbone interact. energy: -0.647 local terms energy: -90.594960 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -18.279 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -284.310882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.310882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.310882 (E_RNA) where: Base-Base interactions energy: -197.932 where: short stacking energy: -74.414 Base-Backbone interact. energy: -0.865 local terms energy: -85.514119 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -21.293 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -260.925664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.925664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.925664 (E_RNA) where: Base-Base interactions energy: -163.472 where: short stacking energy: -73.077 Base-Backbone interact. energy: 0.395 local terms energy: -97.848990 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -20.202 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: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -214.487466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.487466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.487466 (E_RNA) where: Base-Base interactions energy: -123.185 where: short stacking energy: -75.362 Base-Backbone interact. energy: -0.277 local terms energy: -91.025602 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -19.260 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -166.438591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.438591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.438591 (E_RNA) where: Base-Base interactions energy: -98.707 where: short stacking energy: -50.917 Base-Backbone interact. energy: -0.192 local terms energy: -67.540387 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -5.332 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: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -104.111510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.111510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.111510 (E_RNA) where: Base-Base interactions energy: -36.267 where: short stacking energy: -31.042 Base-Backbone interact. energy: -0.132 local terms energy: -67.712853 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -7.272 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -356.871063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.871063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.871063 (E_RNA) where: Base-Base interactions energy: -243.456 where: short stacking energy: -107.950 Base-Backbone interact. energy: -0.303 local terms energy: -113.112105 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -27.011 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -319.192099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.192099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.192099 (E_RNA) where: Base-Base interactions energy: -206.422 where: short stacking energy: -105.638 Base-Backbone interact. energy: 0.144 local terms energy: -112.914190 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -32.461 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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -309.697740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.697740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.697740 (E_RNA) where: Base-Base interactions energy: -204.193 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.532 local terms energy: -104.973290 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -25.630 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: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -330.549934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.549934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.549934 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.674 local terms energy: -98.819351 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -29.123 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -299.755947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.755947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.755947 (E_RNA) where: Base-Base interactions energy: -211.079 where: short stacking energy: -86.702 Base-Backbone interact. energy: -0.010 local terms energy: -88.666954 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -22.344 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -264.265015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.265015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.265015 (E_RNA) where: Base-Base interactions energy: -172.343 where: short stacking energy: -71.208 Base-Backbone interact. energy: -0.264 local terms energy: -91.658009 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -15.909 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: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -244.131231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.131231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.131231 (E_RNA) where: Base-Base interactions energy: -152.013 where: short stacking energy: -67.667 Base-Backbone interact. energy: -0.021 local terms energy: -92.097801 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -19.478 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: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -192.862363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.862363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.862363 (E_RNA) where: Base-Base interactions energy: -124.068 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.211 local terms energy: -68.582709 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -12.156 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: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -187.163974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.163974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.163974 (E_RNA) where: Base-Base interactions energy: -112.036 where: short stacking energy: -59.432 Base-Backbone interact. energy: 0.609 local terms energy: -75.736249 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -10.426 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -109.446014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.446014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.446014 (E_RNA) where: Base-Base interactions energy: -41.936 where: short stacking energy: -17.584 Base-Backbone interact. energy: -0.398 local terms energy: -67.112412 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -2.632 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -351.439868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.439868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.439868 (E_RNA) where: Base-Base interactions energy: -237.345 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.016 local terms energy: -114.079079 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -28.031 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: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -308.931145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.931145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.931145 (E_RNA) where: Base-Base interactions energy: -204.836 where: short stacking energy: -92.005 Base-Backbone interact. energy: -0.301 local terms energy: -103.794859 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -24.747 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -304.598644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.598644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.598644 (E_RNA) where: Base-Base interactions energy: -214.156 where: short stacking energy: -83.997 Base-Backbone interact. energy: 1.169 local terms energy: -91.611635 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -19.505 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: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -302.308403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.308403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.308403 (E_RNA) where: Base-Base interactions energy: -196.860 where: short stacking energy: -91.195 Base-Backbone interact. energy: -1.125 local terms energy: -104.323603 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -24.700 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: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -294.050190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.050190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.050190 (E_RNA) where: Base-Base interactions energy: -196.065 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.254 local terms energy: -97.730979 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -26.106 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: 207 Temperature: 1.150000 Total energy: -259.486490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.486490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.486490 (E_RNA) where: Base-Base interactions energy: -166.504 where: short stacking energy: -79.877 Base-Backbone interact. energy: -0.305 local terms energy: -92.677963 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -19.027 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -263.256996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.256996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.256996 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -79.856 Base-Backbone interact. energy: -1.759 local terms energy: -73.037686 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -19.545 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -182.082480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.082480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.082480 (E_RNA) where: Base-Base interactions energy: -104.860 where: short stacking energy: -54.228 Base-Backbone interact. energy: 0.118 local terms energy: -77.340898 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -7.133 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: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -122.922664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.922664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.922664 (E_RNA) where: Base-Base interactions energy: -63.043 where: short stacking energy: -41.701 Base-Backbone interact. energy: 5.578 local terms energy: -65.457799 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -3.527 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: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -121.316986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.316986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.316986 (E_RNA) where: Base-Base interactions energy: -53.504 where: short stacking energy: -43.941 Base-Backbone interact. energy: -0.105 local terms energy: -67.708252 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -4.490 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: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -345.049040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.049040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.049040 (E_RNA) where: Base-Base interactions energy: -228.961 where: short stacking energy: -102.026 Base-Backbone interact. energy: -1.419 local terms energy: -114.668833 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -32.135 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: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -296.737740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.737740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.737740 (E_RNA) where: Base-Base interactions energy: -192.061 where: short stacking energy: -87.981 Base-Backbone interact. energy: -0.152 local terms energy: -104.524548 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -26.165 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -320.745714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.745714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.745714 (E_RNA) where: Base-Base interactions energy: -221.354 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.037 local terms energy: -99.354866 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -26.269 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: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -306.606299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.606299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.606299 (E_RNA) where: Base-Base interactions energy: -202.763 where: short stacking energy: -92.697 Base-Backbone interact. energy: -0.079 local terms energy: -103.764130 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -25.951 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: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -280.251236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.251236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.251236 (E_RNA) where: Base-Base interactions energy: -190.917 where: short stacking energy: -97.461 Base-Backbone interact. energy: 0.343 local terms energy: -89.676712 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -26.504 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: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -290.083059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.083059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.083059 (E_RNA) where: Base-Base interactions energy: -198.205 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.514 local terms energy: -91.364460 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -22.705 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -220.346745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.346745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.346745 (E_RNA) where: Base-Base interactions energy: -131.892 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.197 local terms energy: -88.257111 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -16.269 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -247.701737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.701737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.701737 (E_RNA) where: Base-Base interactions energy: -166.097 where: short stacking energy: -70.260 Base-Backbone interact. energy: -1.582 local terms energy: -80.023054 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -13.805 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: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -103.157853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.157853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.157853 (E_RNA) where: Base-Base interactions energy: -40.062 where: short stacking energy: -39.194 Base-Backbone interact. energy: -0.066 local terms energy: -63.030685 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -3.063 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: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -108.860891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.860891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.860891 (E_RNA) where: Base-Base interactions energy: -37.889 where: short stacking energy: -26.246 Base-Backbone interact. energy: -0.365 local terms energy: -70.607147 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -2.914 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -346.585562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.585562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.585562 (E_RNA) where: Base-Base interactions energy: -235.726 where: short stacking energy: -96.670 Base-Backbone interact. energy: -0.393 local terms energy: -110.466549 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -30.068 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -316.819344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.819344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.819344 (E_RNA) where: Base-Base interactions energy: -213.479 where: short stacking energy: -97.354 Base-Backbone interact. energy: -0.062 local terms energy: -103.278365 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -26.058 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -296.164496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.164496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.164496 (E_RNA) where: Base-Base interactions energy: -190.409 where: short stacking energy: -96.232 Base-Backbone interact. energy: -0.072 local terms energy: -105.683675 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -27.229 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -278.320964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.320964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.320964 (E_RNA) where: Base-Base interactions energy: -181.219 where: short stacking energy: -88.885 Base-Backbone interact. energy: -0.296 local terms energy: -96.806634 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -17.594 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -295.124542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.124542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.124542 (E_RNA) where: Base-Base interactions energy: -189.696 where: short stacking energy: -88.849 Base-Backbone interact. energy: -0.002 local terms energy: -105.427049 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -26.482 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: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -215.959139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.959139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.959139 (E_RNA) where: Base-Base interactions energy: -130.053 where: short stacking energy: -71.975 Base-Backbone interact. energy: -0.474 local terms energy: -85.432379 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -14.539 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: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -272.109468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.109468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.109468 (E_RNA) where: Base-Base interactions energy: -175.898 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.222 local terms energy: -95.988731 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -21.528 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: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -205.635355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.635355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.635355 (E_RNA) where: Base-Base interactions energy: -122.111 where: short stacking energy: -63.466 Base-Backbone interact. energy: -0.462 local terms energy: -83.062386 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -13.092 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -129.532579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.532579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.532579 (E_RNA) where: Base-Base interactions energy: -66.151 where: short stacking energy: -40.143 Base-Backbone interact. energy: -0.190 local terms energy: -63.191985 where: bonds (distance) C4'-P energy: -5.858 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -5.612 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -103.624444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.624444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.624444 (E_RNA) where: Base-Base interactions energy: -44.047 where: short stacking energy: -34.161 Base-Backbone interact. energy: -0.644 local terms energy: -58.933422 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -4.510 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: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -352.841628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.841628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.841628 (E_RNA) where: Base-Base interactions energy: -244.454 where: short stacking energy: -104.901 Base-Backbone interact. energy: -0.200 local terms energy: -108.188210 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -30.999 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -317.725468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.725468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.725468 (E_RNA) where: Base-Base interactions energy: -210.276 where: short stacking energy: -99.587 Base-Backbone interact. energy: -0.637 local terms energy: -106.812244 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -30.830 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: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -302.390639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.390639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.390639 (E_RNA) where: Base-Base interactions energy: -197.693 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.686 local terms energy: -104.011029 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -26.150 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -295.904211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.904211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.904211 (E_RNA) where: Base-Base interactions energy: -199.585 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.020 local terms energy: -96.299591 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -24.615 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -292.426320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.426320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.426320 (E_RNA) where: Base-Base interactions energy: -193.022 where: short stacking energy: -90.930 Base-Backbone interact. energy: 0.047 local terms energy: -99.451514 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -28.991 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -212.414641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.414641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.414641 (E_RNA) where: Base-Base interactions energy: -133.293 where: short stacking energy: -56.488 Base-Backbone interact. energy: -0.522 local terms energy: -78.600240 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -11.016 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: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -291.064708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.064708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.064708 (E_RNA) where: Base-Base interactions energy: -194.589 where: short stacking energy: -89.192 Base-Backbone interact. energy: -0.341 local terms energy: -96.134414 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -26.864 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -204.353476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.353476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.353476 (E_RNA) where: Base-Base interactions energy: -115.085 where: short stacking energy: -66.886 Base-Backbone interact. energy: -0.166 local terms energy: -89.101943 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -16.310 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: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -115.583466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.583466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.583466 (E_RNA) where: Base-Base interactions energy: -57.036 where: short stacking energy: -42.125 Base-Backbone interact. energy: -0.990 local terms energy: -57.557046 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: 2.387 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: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -105.385822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.385822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.385822 (E_RNA) where: Base-Base interactions energy: -46.392 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.111 local terms energy: -58.883613 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 0.448 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -360.921676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.921676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.921676 (E_RNA) where: Base-Base interactions energy: -253.405 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.602 local terms energy: -106.915377 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -32.618 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: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -315.459328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.459328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.459328 (E_RNA) where: Base-Base interactions energy: -207.040 where: short stacking energy: -88.613 Base-Backbone interact. energy: -2.193 local terms energy: -106.226528 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -26.809 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -307.155670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.155670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.155670 (E_RNA) where: Base-Base interactions energy: -203.942 where: short stacking energy: -100.308 Base-Backbone interact. energy: -1.764 local terms energy: -101.449132 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -25.808 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: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -309.458042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.458042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.458042 (E_RNA) where: Base-Base interactions energy: -206.801 where: short stacking energy: -103.680 Base-Backbone interact. energy: -0.011 local terms energy: -102.646578 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -30.025 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: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -281.089216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.089216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.089216 (E_RNA) where: Base-Base interactions energy: -194.362 where: short stacking energy: -91.359 Base-Backbone interact. energy: -0.241 local terms energy: -86.486451 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -17.332 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -301.213560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.213560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.213560 (E_RNA) where: Base-Base interactions energy: -205.881 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.994 local terms energy: -94.338940 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -24.116 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: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -213.257647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.257647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.257647 (E_RNA) where: Base-Base interactions energy: -135.290 where: short stacking energy: -63.762 Base-Backbone interact. energy: -0.260 local terms energy: -77.707899 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -9.312 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -212.250294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.250294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.250294 (E_RNA) where: Base-Base interactions energy: -127.848 where: short stacking energy: -77.007 Base-Backbone interact. energy: -0.365 local terms energy: -84.037298 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -18.501 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: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -101.731576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.731576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.731576 (E_RNA) where: Base-Base interactions energy: -41.891 where: short stacking energy: -17.340 Base-Backbone interact. energy: -0.619 local terms energy: -59.221380 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: 4.876 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -100.417202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.417202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.417202 (E_RNA) where: Base-Base interactions energy: -27.329 where: short stacking energy: -27.329 Base-Backbone interact. energy: -0.162 local terms energy: -72.926496 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -3.495 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -347.733453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.733453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.733453 (E_RNA) where: Base-Base interactions energy: -235.412 where: short stacking energy: -95.643 Base-Backbone interact. energy: -0.079 local terms energy: -112.241997 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -34.194 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: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -331.994498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.994498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.994498 (E_RNA) where: Base-Base interactions energy: -227.491 where: short stacking energy: -102.682 Base-Backbone interact. energy: -0.218 local terms energy: -104.286049 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -29.726 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -301.317812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.317812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.317812 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -93.130 Base-Backbone interact. energy: -0.434 local terms energy: -99.106883 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -23.586 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: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -281.985285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.985285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.985285 (E_RNA) where: Base-Base interactions energy: -182.223 where: short stacking energy: -87.772 Base-Backbone interact. energy: -0.537 local terms energy: -99.224820 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -17.355 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -322.703188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.703188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.703188 (E_RNA) where: Base-Base interactions energy: -226.926 where: short stacking energy: -101.617 Base-Backbone interact. energy: -0.147 local terms energy: -95.629794 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -28.399 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: 212 Temperature: 1.150000 Total energy: -269.741227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.741227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.741227 (E_RNA) where: Base-Base interactions energy: -173.987 where: short stacking energy: -81.310 Base-Backbone interact. energy: -1.004 local terms energy: -94.750271 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -22.758 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: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -188.406708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.406708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.406708 (E_RNA) where: Base-Base interactions energy: -106.671 where: short stacking energy: -56.448 Base-Backbone interact. energy: -1.181 local terms energy: -80.554161 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -10.820 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: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -209.948020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.948020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.948020 (E_RNA) where: Base-Base interactions energy: -144.198 where: short stacking energy: -69.150 Base-Backbone interact. energy: 1.721 local terms energy: -67.471885 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -13.478 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: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -112.793997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.793997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.793997 (E_RNA) where: Base-Base interactions energy: -48.379 where: short stacking energy: -45.280 Base-Backbone interact. energy: -0.261 local terms energy: -64.153221 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: 2.242 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -105.691568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.691568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.691568 (E_RNA) where: Base-Base interactions energy: -44.268 where: short stacking energy: -40.687 Base-Backbone interact. energy: -1.064 local terms energy: -60.360167 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -3.237 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: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -342.579829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.579829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.579829 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -104.563 Base-Backbone interact. energy: -0.741 local terms energy: -104.523008 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -32.023 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: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -315.098657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.098657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.098657 (E_RNA) where: Base-Base interactions energy: -207.739 where: short stacking energy: -91.570 Base-Backbone interact. energy: -2.276 local terms energy: -105.084215 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -24.273 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -302.283375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.283375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.283375 (E_RNA) where: Base-Base interactions energy: -209.287 where: short stacking energy: -100.550 Base-Backbone interact. energy: -0.047 local terms energy: -92.948817 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -25.715 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -307.224382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.224382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.224382 (E_RNA) where: Base-Base interactions energy: -210.616 where: short stacking energy: -95.202 Base-Backbone interact. energy: -0.321 local terms energy: -96.287124 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -21.772 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -287.615010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.615010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.615010 (E_RNA) where: Base-Base interactions energy: -186.249 where: short stacking energy: -92.375 Base-Backbone interact. energy: -0.397 local terms energy: -100.968565 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -23.937 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: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -210.589668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.589668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.589668 (E_RNA) where: Base-Base interactions energy: -119.178 where: short stacking energy: -75.705 Base-Backbone interact. energy: 0.055 local terms energy: -91.466664 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -15.010 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: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -258.210600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.210600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.210600 (E_RNA) where: Base-Base interactions energy: -169.588 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.028 local terms energy: -88.594204 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -21.751 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: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -202.919076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.919076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.919076 (E_RNA) where: Base-Base interactions energy: -128.932 where: short stacking energy: -58.031 Base-Backbone interact. energy: -1.551 local terms energy: -72.435649 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -11.849 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -110.962632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.962632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.962632 (E_RNA) where: Base-Base interactions energy: -45.854 where: short stacking energy: -37.697 Base-Backbone interact. energy: -0.478 local terms energy: -64.630468 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -3.455 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: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -115.562209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.562209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.562209 (E_RNA) where: Base-Base interactions energy: -48.466 where: short stacking energy: -51.667 Base-Backbone interact. energy: -0.020 local terms energy: -67.075792 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -8.046 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -348.177945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.177945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.177945 (E_RNA) where: Base-Base interactions energy: -241.096 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.684 local terms energy: -106.398648 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -30.850 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: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -322.724953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.724953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.724953 (E_RNA) where: Base-Base interactions energy: -218.645 where: short stacking energy: -98.877 Base-Backbone interact. energy: -0.842 local terms energy: -103.238363 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -29.542 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: 214 Temperature: 1.000000 Total energy: -311.478793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.478793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.478793 (E_RNA) where: Base-Base interactions energy: -209.569 where: short stacking energy: -88.572 Base-Backbone interact. energy: -0.864 local terms energy: -101.045663 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -27.145 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: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -289.349222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.349222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.349222 (E_RNA) where: Base-Base interactions energy: -186.276 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.507 local terms energy: -102.565719 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -23.057 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -284.767073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.767073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.767073 (E_RNA) where: Base-Base interactions energy: -189.069 where: short stacking energy: -94.167 Base-Backbone interact. energy: -0.128 local terms energy: -95.570162 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -25.210 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: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -201.312975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.312975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.312975 (E_RNA) where: Base-Base interactions energy: -119.272 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.847 local terms energy: -81.194609 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -13.705 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: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -261.196770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.196770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.196770 (E_RNA) where: Base-Base interactions energy: -177.479 where: short stacking energy: -82.760 Base-Backbone interact. energy: -0.053 local terms energy: -83.665224 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -23.186 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -218.341893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.341893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.341893 (E_RNA) where: Base-Base interactions energy: -134.817 where: short stacking energy: -66.331 Base-Backbone interact. energy: -0.109 local terms energy: -83.416341 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -19.478 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -132.219599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.219599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.219599 (E_RNA) where: Base-Base interactions energy: -67.787 where: short stacking energy: -42.245 Base-Backbone interact. energy: -0.211 local terms energy: -64.222439 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -6.473 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: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -101.972626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.972626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.972626 (E_RNA) where: Base-Base interactions energy: -39.878 where: short stacking energy: -31.122 Base-Backbone interact. energy: 2.502 local terms energy: -64.596598 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: 2.646 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -354.186453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.186453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.186453 (E_RNA) where: Base-Base interactions energy: -246.941 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.059 local terms energy: -107.186995 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -33.362 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -337.297257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.297257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.297257 (E_RNA) where: Base-Base interactions energy: -238.073 where: short stacking energy: -101.914 Base-Backbone interact. energy: -0.603 local terms energy: -98.621507 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -27.452 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: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -314.418047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.418047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.418047 (E_RNA) where: Base-Base interactions energy: -216.728 where: short stacking energy: -101.865 Base-Backbone interact. energy: -1.896 local terms energy: -95.794654 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -28.524 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: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -284.296800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.296800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.296800 (E_RNA) where: Base-Base interactions energy: -187.729 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.201 local terms energy: -96.367064 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -20.077 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: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -279.035305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.035305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.035305 (E_RNA) where: Base-Base interactions energy: -199.483 where: short stacking energy: -95.961 Base-Backbone interact. energy: 0.669 local terms energy: -80.221678 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -20.076 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: 215 Temperature: 1.150000 Total energy: -250.314108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.314108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.314108 (E_RNA) where: Base-Base interactions energy: -159.319 where: short stacking energy: -73.713 Base-Backbone interact. energy: -0.100 local terms energy: -90.894394 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -19.952 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -201.309946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.309946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.309946 (E_RNA) where: Base-Base interactions energy: -112.971 where: short stacking energy: -60.052 Base-Backbone interact. energy: -0.786 local terms energy: -87.553383 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -11.525 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -240.028942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.028942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.028942 (E_RNA) where: Base-Base interactions energy: -166.635 where: short stacking energy: -75.139 Base-Backbone interact. energy: 1.293 local terms energy: -74.686396 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -15.045 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -114.381732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.381732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.381732 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -42.985 Base-Backbone interact. energy: 0.241 local terms energy: -68.495706 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -7.716 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: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -103.791292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.791292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.791292 (E_RNA) where: Base-Base interactions energy: -43.371 where: short stacking energy: -32.434 Base-Backbone interact. energy: 0.122 local terms energy: -60.541828 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: 2.482 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: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -347.135213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.135213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.135213 (E_RNA) where: Base-Base interactions energy: -238.789 where: short stacking energy: -101.203 Base-Backbone interact. energy: 0.213 local terms energy: -108.559216 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -31.400 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: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -344.475764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.475764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.475764 (E_RNA) where: Base-Base interactions energy: -233.194 where: short stacking energy: -98.721 Base-Backbone interact. energy: -0.795 local terms energy: -110.485969 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -27.093 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -301.612989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.612989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.612989 (E_RNA) where: Base-Base interactions energy: -201.811 where: short stacking energy: -86.198 Base-Backbone interact. energy: 0.087 local terms energy: -99.888962 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -23.265 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -278.968837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.968837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.968837 (E_RNA) where: Base-Base interactions energy: -179.259 where: short stacking energy: -89.430 Base-Backbone interact. energy: 1.650 local terms energy: -101.359874 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -21.148 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -300.357375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.357375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.357375 (E_RNA) where: Base-Base interactions energy: -206.429 where: short stacking energy: -94.995 Base-Backbone interact. energy: 0.420 local terms energy: -94.348499 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -24.968 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: 216 Temperature: 1.150000 Total energy: -288.063955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.063955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.063955 (E_RNA) where: Base-Base interactions energy: -183.452 where: short stacking energy: -87.211 Base-Backbone interact. energy: -2.269 local terms energy: -102.342212 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -24.123 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: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -255.089370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.089370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.089370 (E_RNA) where: Base-Base interactions energy: -173.433 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.145 local terms energy: -81.511684 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -17.612 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -183.581136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.581136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.581136 (E_RNA) where: Base-Base interactions energy: -108.893 where: short stacking energy: -62.512 Base-Backbone interact. energy: -1.258 local terms energy: -73.429457 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -9.122 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -113.660091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.660091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.660091 (E_RNA) where: Base-Base interactions energy: -43.063 where: short stacking energy: -34.328 Base-Backbone interact. energy: -0.585 local terms energy: -70.012381 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -1.146 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -99.693562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.693562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.693562 (E_RNA) where: Base-Base interactions energy: -37.521 where: short stacking energy: -27.185 Base-Backbone interact. energy: -1.564 local terms energy: -60.608303 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: 3.232 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -347.977739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.977739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.977739 (E_RNA) where: Base-Base interactions energy: -231.608 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.179 local terms energy: -116.191186 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -31.603 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: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -314.565053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.565053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.565053 (E_RNA) where: Base-Base interactions energy: -207.306 where: short stacking energy: -88.548 Base-Backbone interact. energy: 0.112 local terms energy: -107.371704 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -26.716 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: 217 Temperature: 1.000000 Total energy: -340.328823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.328823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.328823 (E_RNA) where: Base-Base interactions energy: -237.048 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.004 local terms energy: -103.276563 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -29.562 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -303.957995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.957995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.957995 (E_RNA) where: Base-Base interactions energy: -206.959 where: short stacking energy: -89.875 Base-Backbone interact. energy: 1.111 local terms energy: -98.109592 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -24.267 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -267.629481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.629481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.629481 (E_RNA) where: Base-Base interactions energy: -174.862 where: short stacking energy: -79.153 Base-Backbone interact. energy: 0.154 local terms energy: -92.921953 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -21.173 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: 217 Temperature: 1.150000 Total energy: -271.864542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.864542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.864542 (E_RNA) where: Base-Base interactions energy: -176.711 where: short stacking energy: -70.668 Base-Backbone interact. energy: -0.283 local terms energy: -94.870475 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -20.114 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -279.193662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.193662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.193662 (E_RNA) where: Base-Base interactions energy: -196.827 where: short stacking energy: -90.023 Base-Backbone interact. energy: 1.460 local terms energy: -83.826076 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -5.107 tors. eta vs tors. theta energy: -22.538 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: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -192.552783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.552783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.552783 (E_RNA) where: Base-Base interactions energy: -121.027 where: short stacking energy: -63.840 Base-Backbone interact. energy: 0.593 local terms energy: -72.118223 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -8.126 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: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -110.362163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.362163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.362163 (E_RNA) where: Base-Base interactions energy: -42.788 where: short stacking energy: -34.398 Base-Backbone interact. energy: 1.462 local terms energy: -69.036807 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -2.494 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: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -103.765189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.765189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.765189 (E_RNA) where: Base-Base interactions energy: -39.703 where: short stacking energy: -38.983 Base-Backbone interact. energy: -1.163 local terms energy: -62.899389 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -5.899 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: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -350.544639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.544639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.544639 (E_RNA) where: Base-Base interactions energy: -233.265 where: short stacking energy: -114.068 Base-Backbone interact. energy: -0.347 local terms energy: -116.932474 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -34.588 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -321.250448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.250448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.250448 (E_RNA) where: Base-Base interactions energy: -218.460 where: short stacking energy: -105.157 Base-Backbone interact. energy: -0.589 local terms energy: -102.201183 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -28.140 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: 218 Temperature: 1.000000 Total energy: -322.128050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.128050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.128050 (E_RNA) where: Base-Base interactions energy: -215.490 where: short stacking energy: -88.931 Base-Backbone interact. energy: -0.303 local terms energy: -106.335694 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -24.924 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: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -306.797439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.797439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.797439 (E_RNA) where: Base-Base interactions energy: -198.870 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.005 local terms energy: -107.922767 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -31.582 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -260.836331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.836331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.836331 (E_RNA) where: Base-Base interactions energy: -168.867 where: short stacking energy: -72.029 Base-Backbone interact. energy: 0.464 local terms energy: -92.433620 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -14.063 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -269.989073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.989073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.989073 (E_RNA) where: Base-Base interactions energy: -176.872 where: short stacking energy: -74.974 Base-Backbone interact. energy: 0.012 local terms energy: -93.128963 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -23.721 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -266.679341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.679341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.679341 (E_RNA) where: Base-Base interactions energy: -171.929 where: short stacking energy: -75.773 Base-Backbone interact. energy: 0.635 local terms energy: -95.385200 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -25.568 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -179.438506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.438506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.438506 (E_RNA) where: Base-Base interactions energy: -108.591 where: short stacking energy: -55.217 Base-Backbone interact. energy: 0.298 local terms energy: -71.144964 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -7.252 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -135.782772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.782772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.782772 (E_RNA) where: Base-Base interactions energy: -60.537 where: short stacking energy: -54.490 Base-Backbone interact. energy: -0.105 local terms energy: -75.140785 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -11.656 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: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -103.396634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.396634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.396634 (E_RNA) where: Base-Base interactions energy: -37.987 where: short stacking energy: -36.132 Base-Backbone interact. energy: -0.272 local terms energy: -65.137241 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: 2.899 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -348.753031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.753031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.753031 (E_RNA) where: Base-Base interactions energy: -231.788 where: short stacking energy: -106.643 Base-Backbone interact. energy: -0.025 local terms energy: -116.940311 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -30.219 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -333.061494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.061494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.061494 (E_RNA) where: Base-Base interactions energy: -231.761 where: short stacking energy: -103.847 Base-Backbone interact. energy: -0.932 local terms energy: -100.368542 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -32.222 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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -322.444092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.444092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.444092 (E_RNA) where: Base-Base interactions energy: -213.403 where: short stacking energy: -104.990 Base-Backbone interact. energy: -0.055 local terms energy: -108.985374 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -28.425 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: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -307.726454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.726454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.726454 (E_RNA) where: Base-Base interactions energy: -200.947 where: short stacking energy: -95.244 Base-Backbone interact. energy: -0.205 local terms energy: -106.574334 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -28.437 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: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -293.836304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.836304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.836304 (E_RNA) where: Base-Base interactions energy: -194.562 where: short stacking energy: -99.803 Base-Backbone interact. energy: 0.368 local terms energy: -99.642790 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -26.028 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -265.806956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.806956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.806956 (E_RNA) where: Base-Base interactions energy: -174.393 where: short stacking energy: -91.320 Base-Backbone interact. energy: -0.174 local terms energy: -91.239832 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -20.639 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -269.582994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.582994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.582994 (E_RNA) where: Base-Base interactions energy: -181.820 where: short stacking energy: -89.258 Base-Backbone interact. energy: 0.193 local terms energy: -87.956134 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -24.894 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: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -192.919892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.919892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.919892 (E_RNA) where: Base-Base interactions energy: -110.369 where: short stacking energy: -61.962 Base-Backbone interact. energy: 1.263 local terms energy: -83.813643 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -18.675 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: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -108.013129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.013129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.013129 (E_RNA) where: Base-Base interactions energy: -46.585 where: short stacking energy: -40.027 Base-Backbone interact. energy: -0.655 local terms energy: -60.773120 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -2.781 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: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -106.121669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.121669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.121669 (E_RNA) where: Base-Base interactions energy: -40.848 where: short stacking energy: -33.044 Base-Backbone interact. energy: -1.882 local terms energy: -63.392041 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: 1.590 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: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -354.842360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.842360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.842360 (E_RNA) where: Base-Base interactions energy: -235.549 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.773 local terms energy: -118.520078 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -34.323 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: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -344.721218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.721218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.721218 (E_RNA) where: Base-Base interactions energy: -233.244 where: short stacking energy: -102.811 Base-Backbone interact. energy: -0.578 local terms energy: -110.899736 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -27.710 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: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -313.905332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.905332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.905332 (E_RNA) where: Base-Base interactions energy: -213.719 where: short stacking energy: -106.714 Base-Backbone interact. energy: -0.217 local terms energy: -99.969221 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -30.143 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: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -313.146510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.146510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.146510 (E_RNA) where: Base-Base interactions energy: -208.843 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.020 local terms energy: -104.283342 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -26.557 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: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -295.007453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.007453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.007453 (E_RNA) where: Base-Base interactions energy: -194.160 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.094 local terms energy: -100.754097 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -22.915 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: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -272.885962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.885962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.885962 (E_RNA) where: Base-Base interactions energy: -173.140 where: short stacking energy: -85.300 Base-Backbone interact. energy: -0.062 local terms energy: -99.683212 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -22.425 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -269.292413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.292413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.292413 (E_RNA) where: Base-Base interactions energy: -186.968 where: short stacking energy: -85.814 Base-Backbone interact. energy: 2.209 local terms energy: -84.533500 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -19.524 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -191.818156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.818156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.818156 (E_RNA) where: Base-Base interactions energy: -114.638 where: short stacking energy: -56.362 Base-Backbone interact. energy: -1.121 local terms energy: -76.058288 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -7.800 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: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -108.051020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.051020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.051020 (E_RNA) where: Base-Base interactions energy: -38.082 where: short stacking energy: -33.704 Base-Backbone interact. energy: -0.306 local terms energy: -69.663397 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -6.201 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -97.198176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.198176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.198176 (E_RNA) where: Base-Base interactions energy: -40.314 where: short stacking energy: -34.296 Base-Backbone interact. energy: 0.748 local terms energy: -57.631526 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: 3.690 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: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -347.641732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.641732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.641732 (E_RNA) where: Base-Base interactions energy: -231.431 where: short stacking energy: -99.679 Base-Backbone interact. energy: -0.281 local terms energy: -115.929175 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -31.413 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -319.429014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.429014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.429014 (E_RNA) where: Base-Base interactions energy: -222.235 where: short stacking energy: -91.667 Base-Backbone interact. energy: 2.477 local terms energy: -99.670971 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -26.217 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: 221 Temperature: 1.000000 Total energy: -335.438179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.438179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.438179 (E_RNA) where: Base-Base interactions energy: -225.720 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.028 local terms energy: -109.690139 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -30.948 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: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -295.524168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.524168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.524168 (E_RNA) where: Base-Base interactions energy: -199.279 where: short stacking energy: -87.968 Base-Backbone interact. energy: -0.776 local terms energy: -95.469809 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -22.551 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: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -296.364424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.364424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.364424 (E_RNA) where: Base-Base interactions energy: -204.861 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.189 local terms energy: -91.314374 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -27.513 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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -245.248598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.248598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.248598 (E_RNA) where: Base-Base interactions energy: -154.407 where: short stacking energy: -78.543 Base-Backbone interact. energy: -0.111 local terms energy: -90.731399 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -17.576 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -268.373946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.373946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.373946 (E_RNA) where: Base-Base interactions energy: -171.078 where: short stacking energy: -82.656 Base-Backbone interact. energy: -0.919 local terms energy: -96.376403 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -21.722 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: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -191.813713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.813713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.813713 (E_RNA) where: Base-Base interactions energy: -123.920 where: short stacking energy: -70.478 Base-Backbone interact. energy: 1.552 local terms energy: -69.446154 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -8.411 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: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -113.662159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.662159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.662159 (E_RNA) where: Base-Base interactions energy: -48.490 where: short stacking energy: -42.021 Base-Backbone interact. energy: -0.202 local terms energy: -64.970407 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -4.595 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: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -106.326081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.326081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.326081 (E_RNA) where: Base-Base interactions energy: -55.903 where: short stacking energy: -25.881 Base-Backbone interact. energy: -0.567 local terms energy: -49.855438 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -10.643 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: 5.865 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -354.840021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.840021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.840021 (E_RNA) where: Base-Base interactions energy: -248.092 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.151 local terms energy: -106.596521 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -31.742 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -319.224337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.224337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.224337 (E_RNA) where: Base-Base interactions energy: -217.492 where: short stacking energy: -93.431 Base-Backbone interact. energy: -0.056 local terms energy: -101.676460 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -24.760 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: 222 Temperature: 1.000000 Total energy: -327.078317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.078317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.078317 (E_RNA) where: Base-Base interactions energy: -223.273 where: short stacking energy: -96.363 Base-Backbone interact. energy: -0.002 local terms energy: -103.803323 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -26.298 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -307.831584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.831584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.831584 (E_RNA) where: Base-Base interactions energy: -202.057 where: short stacking energy: -86.669 Base-Backbone interact. energy: -0.393 local terms energy: -105.381336 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -23.201 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: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -259.699739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.699739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.699739 (E_RNA) where: Base-Base interactions energy: -162.810 where: short stacking energy: -79.393 Base-Backbone interact. energy: -0.862 local terms energy: -96.028019 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -22.509 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -300.188384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.188384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.188384 (E_RNA) where: Base-Base interactions energy: -206.437 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.446 local terms energy: -93.305791 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -25.554 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: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -250.096794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.096794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.096794 (E_RNA) where: Base-Base interactions energy: -169.369 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.177 local terms energy: -80.550375 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -15.873 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -194.530656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.530656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.530656 (E_RNA) where: Base-Base interactions energy: -110.653 where: short stacking energy: -67.962 Base-Backbone interact. energy: -0.124 local terms energy: -83.752985 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -16.990 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -120.873500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.873500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.873500 (E_RNA) where: Base-Base interactions energy: -64.571 where: short stacking energy: -35.593 Base-Backbone interact. energy: 0.882 local terms energy: -57.185002 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: 0.349 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: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -112.192469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.192469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.192469 (E_RNA) where: Base-Base interactions energy: -57.226 where: short stacking energy: -47.447 Base-Backbone interact. energy: -0.061 local terms energy: -54.905025 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: 0.707 tors. eta vs tors. theta energy: -3.478 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: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -340.294272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.294272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.294272 (E_RNA) where: Base-Base interactions energy: -226.639 where: short stacking energy: -109.621 Base-Backbone interact. energy: -0.003 local terms energy: -113.652392 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -32.593 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: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -341.969438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.969438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.969438 (E_RNA) where: Base-Base interactions energy: -225.275 where: short stacking energy: -102.977 Base-Backbone interact. energy: -0.073 local terms energy: -116.622304 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -31.919 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -307.837980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.837980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.837980 (E_RNA) where: Base-Base interactions energy: -207.993 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.130 local terms energy: -99.714343 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -21.967 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -289.883806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.883806 (E_RNA) where: Base-Base interactions energy: -190.930 where: short stacking energy: -79.900 Base-Backbone interact. energy: -1.421 local terms energy: -97.533172 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -20.201 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -297.657007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.657007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.657007 (E_RNA) where: Base-Base interactions energy: -196.139 where: short stacking energy: -98.010 Base-Backbone interact. energy: -0.777 local terms energy: -100.740856 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -28.794 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -295.682881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.682881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.682881 (E_RNA) where: Base-Base interactions energy: -202.761 where: short stacking energy: -106.745 Base-Backbone interact. energy: -0.741 local terms energy: -92.181189 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -26.736 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: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -243.921016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.921016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.921016 (E_RNA) where: Base-Base interactions energy: -163.926 where: short stacking energy: -68.484 Base-Backbone interact. energy: 1.752 local terms energy: -81.747310 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -16.257 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: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -190.260270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.260270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.260270 (E_RNA) where: Base-Base interactions energy: -117.933 where: short stacking energy: -67.085 Base-Backbone interact. energy: -0.804 local terms energy: -71.523413 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -9.939 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -118.315889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.315889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.315889 (E_RNA) where: Base-Base interactions energy: -47.810 where: short stacking energy: -40.992 Base-Backbone interact. energy: 2.164 local terms energy: -72.669279 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -1.201 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -108.886334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.886334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.886334 (E_RNA) where: Base-Base interactions energy: -47.259 where: short stacking energy: -39.605 Base-Backbone interact. energy: -1.072 local terms energy: -60.555672 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -2.814 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -358.122330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.122330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.122330 (E_RNA) where: Base-Base interactions energy: -243.983 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.637 local terms energy: -113.501976 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -32.833 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -327.580577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.580577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.580577 (E_RNA) where: Base-Base interactions energy: -223.308 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.270 local terms energy: -104.002810 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -32.053 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -298.078220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.078220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.078220 (E_RNA) where: Base-Base interactions energy: -202.951 where: short stacking energy: -77.587 Base-Backbone interact. energy: -0.231 local terms energy: -94.895675 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -20.932 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -279.163570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.163570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.163570 (E_RNA) where: Base-Base interactions energy: -190.733 where: short stacking energy: -89.661 Base-Backbone interact. energy: -0.319 local terms energy: -88.112202 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -19.967 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -292.292889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.292889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.292889 (E_RNA) where: Base-Base interactions energy: -206.486 where: short stacking energy: -92.617 Base-Backbone interact. energy: -0.160 local terms energy: -85.647115 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -20.895 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -273.792737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.792737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.792737 (E_RNA) where: Base-Base interactions energy: -174.730 where: short stacking energy: -87.265 Base-Backbone interact. energy: -0.055 local terms energy: -99.008392 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -22.044 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: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -258.214450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.214450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.214450 (E_RNA) where: Base-Base interactions energy: -178.802 where: short stacking energy: -66.926 Base-Backbone interact. energy: -0.389 local terms energy: -79.023949 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -16.253 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: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -186.691396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.691396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.691396 (E_RNA) where: Base-Base interactions energy: -106.130 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.282 local terms energy: -80.279402 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -10.401 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: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -110.128507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.128507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.128507 (E_RNA) where: Base-Base interactions energy: -50.942 where: short stacking energy: -39.366 Base-Backbone interact. energy: -0.182 local terms energy: -59.004362 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -4.441 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: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -108.938651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.938651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.938651 (E_RNA) where: Base-Base interactions energy: -30.901 where: short stacking energy: -30.901 Base-Backbone interact. energy: -0.616 local terms energy: -77.421389 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -2.351 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: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -357.060022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.060022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.060022 (E_RNA) where: Base-Base interactions energy: -237.271 where: short stacking energy: -111.609 Base-Backbone interact. energy: -0.217 local terms energy: -119.572005 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -36.398 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: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -324.945709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.945709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.945709 (E_RNA) where: Base-Base interactions energy: -214.091 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.304 local terms energy: -110.550992 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -27.179 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -288.371833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.371833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.371833 (E_RNA) where: Base-Base interactions energy: -192.111 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.752 local terms energy: -95.509369 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -21.126 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -307.248122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.248122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.248122 (E_RNA) where: Base-Base interactions energy: -202.191 where: short stacking energy: -89.359 Base-Backbone interact. energy: -0.930 local terms energy: -104.126682 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -25.648 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: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -288.447513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.447513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.447513 (E_RNA) where: Base-Base interactions energy: -198.861 where: short stacking energy: -85.648 Base-Backbone interact. energy: -0.183 local terms energy: -89.403948 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -17.698 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -271.177992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.177992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.177992 (E_RNA) where: Base-Base interactions energy: -182.793 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.699 local terms energy: -87.686209 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -18.088 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -256.316453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.316453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.316453 (E_RNA) where: Base-Base interactions energy: -168.190 where: short stacking energy: -84.669 Base-Backbone interact. energy: -1.458 local terms energy: -86.668720 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -19.573 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: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -180.534590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.534590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.534590 (E_RNA) where: Base-Base interactions energy: -103.763 where: short stacking energy: -58.642 Base-Backbone interact. energy: -0.111 local terms energy: -76.661235 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -15.209 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -113.565785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.565785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.565785 (E_RNA) where: Base-Base interactions energy: -54.615 where: short stacking energy: -47.051 Base-Backbone interact. energy: -0.484 local terms energy: -58.467043 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: 7.408 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: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -117.440328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.440328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.440328 (E_RNA) where: Base-Base interactions energy: -46.252 where: short stacking energy: -46.145 Base-Backbone interact. energy: -0.092 local terms energy: -71.096856 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -5.336 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -356.322411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.322411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.322411 (E_RNA) where: Base-Base interactions energy: -235.896 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.007 local terms energy: -120.419279 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.448 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: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -327.656772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.656772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.656772 (E_RNA) where: Base-Base interactions energy: -213.659 where: short stacking energy: -98.369 Base-Backbone interact. energy: -0.654 local terms energy: -113.343820 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -28.007 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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -307.500952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.500952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.500952 (E_RNA) where: Base-Base interactions energy: -207.264 where: short stacking energy: -98.478 Base-Backbone interact. energy: -0.648 local terms energy: -99.588791 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -29.067 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -305.277585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.277585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.277585 (E_RNA) where: Base-Base interactions energy: -205.092 where: short stacking energy: -87.590 Base-Backbone interact. energy: -0.433 local terms energy: -99.752608 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -27.768 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: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -260.951787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.951787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.951787 (E_RNA) where: Base-Base interactions energy: -161.919 where: short stacking energy: -64.591 Base-Backbone interact. energy: -1.347 local terms energy: -97.685972 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -17.329 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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -281.527166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.527166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.527166 (E_RNA) where: Base-Base interactions energy: -185.215 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.083 local terms energy: -96.228590 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -23.037 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: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -253.265770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.265770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.265770 (E_RNA) where: Base-Base interactions energy: -156.574 where: short stacking energy: -73.039 Base-Backbone interact. energy: 0.066 local terms energy: -96.757852 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -19.441 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: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -187.205370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.205370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.205370 (E_RNA) where: Base-Base interactions energy: -105.463 where: short stacking energy: -50.356 Base-Backbone interact. energy: -0.254 local terms energy: -81.488274 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -6.556 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: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -104.227723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.227723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.227723 (E_RNA) where: Base-Base interactions energy: -42.453 where: short stacking energy: -35.940 Base-Backbone interact. energy: -0.209 local terms energy: -61.565757 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -0.642 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -109.571388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571388 (E_RNA) where: Base-Base interactions energy: -44.075 where: short stacking energy: -44.175 Base-Backbone interact. energy: -0.123 local terms energy: -65.373235 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -1.306 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -350.829908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.829908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.829908 (E_RNA) where: Base-Base interactions energy: -241.148 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.135 local terms energy: -109.547591 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -34.856 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: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -309.918295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.918295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.918295 (E_RNA) where: Base-Base interactions energy: -207.266 where: short stacking energy: -93.361 Base-Backbone interact. energy: -0.012 local terms energy: -102.640356 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -29.000 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: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -294.951455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.951455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.951455 (E_RNA) where: Base-Base interactions energy: -191.733 where: short stacking energy: -96.252 Base-Backbone interact. energy: 0.863 local terms energy: -104.081798 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -27.278 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -304.377542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.377542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.377542 (E_RNA) where: Base-Base interactions energy: -206.677 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.183 local terms energy: -97.518234 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -22.140 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -266.271992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.271992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.271992 (E_RNA) where: Base-Base interactions energy: -168.244 where: short stacking energy: -76.640 Base-Backbone interact. energy: -0.067 local terms energy: -97.961426 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -20.050 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -283.459786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.459786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.459786 (E_RNA) where: Base-Base interactions energy: -182.776 where: short stacking energy: -78.881 Base-Backbone interact. energy: -0.577 local terms energy: -100.107063 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -23.027 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -257.919599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.919599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.919599 (E_RNA) where: Base-Base interactions energy: -167.757 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.302 local terms energy: -89.860617 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -16.570 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: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -197.430401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.430401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.430401 (E_RNA) where: Base-Base interactions energy: -119.048 where: short stacking energy: -72.902 Base-Backbone interact. energy: -0.609 local terms energy: -77.773425 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -17.444 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -117.399117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.399117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.399117 (E_RNA) where: Base-Base interactions energy: -44.960 where: short stacking energy: -39.679 Base-Backbone interact. energy: -0.180 local terms energy: -72.258838 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -7.382 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -103.069570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.069570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.069570 (E_RNA) where: Base-Base interactions energy: -44.903 where: short stacking energy: -45.326 Base-Backbone interact. energy: -0.309 local terms energy: -57.857550 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -2.311 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -346.159203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.159203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.159203 (E_RNA) where: Base-Base interactions energy: -230.971 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.001 local terms energy: -115.186686 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -29.663 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -321.556709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.556709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.556709 (E_RNA) where: Base-Base interactions energy: -217.855 where: short stacking energy: -97.281 Base-Backbone interact. energy: -0.027 local terms energy: -103.675214 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -23.216 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -300.063334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.063334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.063334 (E_RNA) where: Base-Base interactions energy: -212.026 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.134 local terms energy: -87.902631 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -22.008 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -309.246634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.246634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.246634 (E_RNA) where: Base-Base interactions energy: -210.956 where: short stacking energy: -93.971 Base-Backbone interact. energy: -0.303 local terms energy: -97.986905 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -23.559 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: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -292.968926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.968926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.968926 (E_RNA) where: Base-Base interactions energy: -192.931 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.015 local terms energy: -100.023243 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -26.456 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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -282.948528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.948528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.948528 (E_RNA) where: Base-Base interactions energy: -194.802 where: short stacking energy: -84.469 Base-Backbone interact. energy: -0.057 local terms energy: -88.089103 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -19.598 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -245.062485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.062485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.062485 (E_RNA) where: Base-Base interactions energy: -166.437 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.123 local terms energy: -78.503002 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -13.366 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -180.229653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.229653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.229653 (E_RNA) where: Base-Base interactions energy: -112.732 where: short stacking energy: -61.640 Base-Backbone interact. energy: 0.442 local terms energy: -67.939483 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -10.491 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -12.061 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -113.761139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.761139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.761139 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -40.428 Base-Backbone interact. energy: -0.149 local terms energy: -65.646086 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -7.257 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: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -112.056450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.056450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.056450 (E_RNA) where: Base-Base interactions energy: -49.845 where: short stacking energy: -49.468 Base-Backbone interact. energy: 0.544 local terms energy: -62.755757 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -7.103 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -350.415229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.415229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.415229 (E_RNA) where: Base-Base interactions energy: -231.844 where: short stacking energy: -107.063 Base-Backbone interact. energy: -0.309 local terms energy: -118.261885 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -30.535 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: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -323.038363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.038363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.038363 (E_RNA) where: Base-Base interactions energy: -225.386 where: short stacking energy: -103.565 Base-Backbone interact. energy: -0.239 local terms energy: -97.414207 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -25.149 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: 229 Temperature: 1.000000 Total energy: -320.000045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.000045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.000045 (E_RNA) where: Base-Base interactions energy: -222.646 where: short stacking energy: -85.616 Base-Backbone interact. energy: -0.303 local terms energy: -97.051273 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -20.453 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: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -293.090108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.090108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.090108 (E_RNA) where: Base-Base interactions energy: -198.608 where: short stacking energy: -88.845 Base-Backbone interact. energy: -0.448 local terms energy: -94.034189 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -22.439 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -303.317401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.317401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.317401 (E_RNA) where: Base-Base interactions energy: -205.694 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.262 local terms energy: -97.361014 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -24.420 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -276.526162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.526162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.526162 (E_RNA) where: Base-Base interactions energy: -192.890 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.958 local terms energy: -82.678426 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -21.177 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: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -263.765299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.765299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.765299 (E_RNA) where: Base-Base interactions energy: -172.358 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.193 local terms energy: -91.213809 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -22.756 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -190.047603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.047603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.047603 (E_RNA) where: Base-Base interactions energy: -112.030 where: short stacking energy: -60.300 Base-Backbone interact. energy: -0.625 local terms energy: -77.393333 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -9.131 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -110.444777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.444777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.444777 (E_RNA) where: Base-Base interactions energy: -43.408 where: short stacking energy: -26.235 Base-Backbone interact. energy: 0.869 local terms energy: -67.905421 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -2.790 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: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -105.230558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.230558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.230558 (E_RNA) where: Base-Base interactions energy: -24.621 where: short stacking energy: -25.045 Base-Backbone interact. energy: -0.470 local terms energy: -80.139052 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -1.172 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: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -315.267385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.267385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.267385 (E_RNA) where: Base-Base interactions energy: -210.272 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.001 local terms energy: -104.995047 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -28.674 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: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -349.306865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.306865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.306865 (E_RNA) where: Base-Base interactions energy: -229.013 where: short stacking energy: -112.196 Base-Backbone interact. energy: -0.009 local terms energy: -120.284665 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -34.632 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: 230 Temperature: 1.000000 Total energy: -323.884943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.884943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.884943 (E_RNA) where: Base-Base interactions energy: -223.528 where: short stacking energy: -90.201 Base-Backbone interact. energy: -1.172 local terms energy: -99.185730 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -25.188 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -282.547039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.547039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.547039 (E_RNA) where: Base-Base interactions energy: -189.738 where: short stacking energy: -75.014 Base-Backbone interact. energy: -0.405 local terms energy: -92.404532 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -19.695 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: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -295.318568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.318568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.318568 (E_RNA) where: Base-Base interactions energy: -197.570 where: short stacking energy: -93.936 Base-Backbone interact. energy: -0.447 local terms energy: -97.302034 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -27.776 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: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -278.346360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.346360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.346360 (E_RNA) where: Base-Base interactions energy: -186.843 where: short stacking energy: -80.136 Base-Backbone interact. energy: 0.935 local terms energy: -92.438191 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -17.705 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: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -246.451591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.451591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.451591 (E_RNA) where: Base-Base interactions energy: -164.947 where: short stacking energy: -82.153 Base-Backbone interact. energy: -0.524 local terms energy: -80.980376 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -14.354 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -192.374990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.374990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.374990 (E_RNA) where: Base-Base interactions energy: -116.278 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.315 local terms energy: -75.782431 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -13.690 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -119.738149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.738149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.738149 (E_RNA) where: Base-Base interactions energy: -51.778 where: short stacking energy: -27.148 Base-Backbone interact. energy: -0.828 local terms energy: -67.132288 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -3.187 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -112.867359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.867359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.867359 (E_RNA) where: Base-Base interactions energy: -42.152 where: short stacking energy: -30.018 Base-Backbone interact. energy: -0.135 local terms energy: -70.580691 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -1.929 tors. eta vs tors. theta energy: -7.148 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -316.135754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.135754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.135754 (E_RNA) where: Base-Base interactions energy: -212.467 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.221 local terms energy: -103.447587 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -23.663 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: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -350.971500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.971500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.971500 (E_RNA) where: Base-Base interactions energy: -229.479 where: short stacking energy: -107.048 Base-Backbone interact. energy: -0.043 local terms energy: -121.449987 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -34.239 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: 231 Temperature: 1.000000 Total energy: -327.615893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.615893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.615893 (E_RNA) where: Base-Base interactions energy: -233.084 where: short stacking energy: -97.159 Base-Backbone interact. energy: -0.214 local terms energy: -94.317285 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -24.688 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -293.735715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.735715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.735715 (E_RNA) where: Base-Base interactions energy: -192.114 where: short stacking energy: -96.298 Base-Backbone interact. energy: -0.057 local terms energy: -101.564271 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -24.675 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: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -276.766209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.766209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.766209 (E_RNA) where: Base-Base interactions energy: -188.121 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.301 local terms energy: -88.343552 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -23.935 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -264.227601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.227601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.227601 (E_RNA) where: Base-Base interactions energy: -181.904 where: short stacking energy: -82.892 Base-Backbone interact. energy: -0.057 local terms energy: -82.266013 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -23.590 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: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -262.397020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.397020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.397020 (E_RNA) where: Base-Base interactions energy: -172.475 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.211 local terms energy: -89.710601 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -16.453 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -202.762912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.762912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.762912 (E_RNA) where: Base-Base interactions energy: -121.236 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.071 local terms energy: -81.455220 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -14.354 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -136.592210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.592210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.592210 (E_RNA) where: Base-Base interactions energy: -65.727 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.206 local terms energy: -70.659675 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -7.215 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -107.068286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.068286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.068286 (E_RNA) where: Base-Base interactions energy: -55.912 where: short stacking energy: -23.557 Base-Backbone interact. energy: -0.014 local terms energy: -51.141977 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: 4.909 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -359.157036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.157036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.157036 (E_RNA) where: Base-Base interactions energy: -235.938 where: short stacking energy: -112.724 Base-Backbone interact. energy: 0.059 local terms energy: -123.278078 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -33.590 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: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -311.681628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.681628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.681628 (E_RNA) where: Base-Base interactions energy: -212.191 where: short stacking energy: -87.776 Base-Backbone interact. energy: -0.204 local terms energy: -99.286052 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -22.844 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: 232 Temperature: 1.000000 Total energy: -331.634526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.634526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.634526 (E_RNA) where: Base-Base interactions energy: -226.751 where: short stacking energy: -100.623 Base-Backbone interact. energy: -0.186 local terms energy: -104.697989 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -24.925 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -279.421998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.421998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.421998 (E_RNA) where: Base-Base interactions energy: -187.355 where: short stacking energy: -88.439 Base-Backbone interact. energy: -0.091 local terms energy: -91.975907 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -18.422 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -277.626061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.626061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.626061 (E_RNA) where: Base-Base interactions energy: -184.686 where: short stacking energy: -83.153 Base-Backbone interact. energy: -0.145 local terms energy: -92.795120 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -21.748 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -276.322531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.322531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.322531 (E_RNA) where: Base-Base interactions energy: -189.085 where: short stacking energy: -77.781 Base-Backbone interact. energy: -1.183 local terms energy: -86.053721 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -14.983 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: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -248.716658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.716658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.716658 (E_RNA) where: Base-Base interactions energy: -153.571 where: short stacking energy: -63.043 Base-Backbone interact. energy: -0.781 local terms energy: -94.364705 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -22.864 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: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -192.182226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.182226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.182226 (E_RNA) where: Base-Base interactions energy: -106.819 where: short stacking energy: -63.583 Base-Backbone interact. energy: 0.006 local terms energy: -85.369008 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -10.931 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: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -110.790541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.790541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.790541 (E_RNA) where: Base-Base interactions energy: -46.604 where: short stacking energy: -44.911 Base-Backbone interact. energy: 1.525 local terms energy: -65.712309 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -6.325 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -98.874214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.874214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.874214 (E_RNA) where: Base-Base interactions energy: -37.189 where: short stacking energy: -31.103 Base-Backbone interact. energy: 0.621 local terms energy: -62.305943 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -0.278 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: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -348.948311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.948311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.948311 (E_RNA) where: Base-Base interactions energy: -234.703 where: short stacking energy: -107.882 Base-Backbone interact. energy: -0.165 local terms energy: -114.080430 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -32.842 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: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -306.690513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.690513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.690513 (E_RNA) where: Base-Base interactions energy: -207.924 where: short stacking energy: -87.502 Base-Backbone interact. energy: -1.152 local terms energy: -97.614728 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -21.267 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: 233 Temperature: 1.000000 Total energy: -324.922574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.922574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.922574 (E_RNA) where: Base-Base interactions energy: -225.544 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.008 local terms energy: -99.370604 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -26.506 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -294.645382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.645382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.645382 (E_RNA) where: Base-Base interactions energy: -196.208 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.015 local terms energy: -98.422855 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -23.422 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -274.906160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.906160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.906160 (E_RNA) where: Base-Base interactions energy: -176.244 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.143 local terms energy: -98.519621 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -22.348 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: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -277.788900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.788900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.788900 (E_RNA) where: Base-Base interactions energy: -182.617 where: short stacking energy: -84.991 Base-Backbone interact. energy: -0.205 local terms energy: -94.966929 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -22.253 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -223.906173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.906173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.906173 (E_RNA) where: Base-Base interactions energy: -148.116 where: short stacking energy: -70.919 Base-Backbone interact. energy: -0.112 local terms energy: -75.679001 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -15.134 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -132.203956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.203956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.203956 (E_RNA) where: Base-Base interactions energy: -61.450 where: short stacking energy: -57.947 Base-Backbone interact. energy: -0.195 local terms energy: -70.558991 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -10.493 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: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -174.067482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.067482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.067482 (E_RNA) where: Base-Base interactions energy: -104.448 where: short stacking energy: -53.317 Base-Backbone interact. energy: -0.191 local terms energy: -69.428664 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -9.042 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -114.299494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.299494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.299494 (E_RNA) where: Base-Base interactions energy: -46.891 where: short stacking energy: -36.742 Base-Backbone interact. energy: -0.080 local terms energy: -67.328203 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -0.337 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -342.618306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.618306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.618306 (E_RNA) where: Base-Base interactions energy: -234.112 where: short stacking energy: -106.504 Base-Backbone interact. energy: 0.276 local terms energy: -108.782449 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -31.129 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: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -309.790183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.790183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.790183 (E_RNA) where: Base-Base interactions energy: -202.713 where: short stacking energy: -106.370 Base-Backbone interact. energy: -0.110 local terms energy: -106.966622 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -27.375 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: 234 Temperature: 1.000000 Total energy: -336.536656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.536656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.536656 (E_RNA) where: Base-Base interactions energy: -224.362 where: short stacking energy: -104.709 Base-Backbone interact. energy: -0.026 local terms energy: -112.148579 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -32.673 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: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -291.746420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.746420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.746420 (E_RNA) where: Base-Base interactions energy: -193.685 where: short stacking energy: -95.390 Base-Backbone interact. energy: -0.934 local terms energy: -97.127382 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -24.114 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: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -291.433503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.433503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.433503 (E_RNA) where: Base-Base interactions energy: -185.927 where: short stacking energy: -79.831 Base-Backbone interact. energy: -0.088 local terms energy: -105.418866 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -24.628 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: 234 Temperature: 1.150000 Total energy: -264.013231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.013231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.013231 (E_RNA) where: Base-Base interactions energy: -182.146 where: short stacking energy: -81.126 Base-Backbone interact. energy: -0.105 local terms energy: -81.762339 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -15.853 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: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -246.773374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.773374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.773374 (E_RNA) where: Base-Base interactions energy: -155.931 where: short stacking energy: -64.246 Base-Backbone interact. energy: -0.138 local terms energy: -90.704081 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -16.728 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: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -121.206721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.206721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.206721 (E_RNA) where: Base-Base interactions energy: -52.797 where: short stacking energy: -45.936 Base-Backbone interact. energy: -0.156 local terms energy: -68.253881 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -7.296 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: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -138.011638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.011638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.011638 (E_RNA) where: Base-Base interactions energy: -56.492 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.198 local terms energy: -81.322037 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -5.739 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -166.471203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.471203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.471203 (E_RNA) where: Base-Base interactions energy: -95.545 where: short stacking energy: -53.623 Base-Backbone interact. energy: -0.371 local terms energy: -70.555667 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -1.299 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: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -346.655092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.655092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.655092 (E_RNA) where: Base-Base interactions energy: -229.962 where: short stacking energy: -98.966 Base-Backbone interact. energy: -0.044 local terms energy: -116.649749 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -32.388 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: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -339.422864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.422864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.422864 (E_RNA) where: Base-Base interactions energy: -226.625 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.005 local terms energy: -112.792759 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -30.620 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -290.550348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.550348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.550348 (E_RNA) where: Base-Base interactions energy: -192.599 where: short stacking energy: -93.575 Base-Backbone interact. energy: -0.071 local terms energy: -97.880537 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -22.277 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -298.927728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.927728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.927728 (E_RNA) where: Base-Base interactions energy: -192.553 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.010 local terms energy: -106.364764 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -24.105 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: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -289.782549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.782549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.782549 (E_RNA) where: Base-Base interactions energy: -207.081 where: short stacking energy: -71.083 Base-Backbone interact. energy: 1.298 local terms energy: -83.999180 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -14.300 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: 235 Temperature: 1.150000 Total energy: -302.703508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.703508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.703508 (E_RNA) where: Base-Base interactions energy: -199.209 where: short stacking energy: -87.502 Base-Backbone interact. energy: -0.032 local terms energy: -103.463463 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -28.649 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: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -214.032626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.032626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.032626 (E_RNA) where: Base-Base interactions energy: -146.280 where: short stacking energy: -65.854 Base-Backbone interact. energy: -1.587 local terms energy: -66.165633 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -11.349 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: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -122.406731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.406731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.406731 (E_RNA) where: Base-Base interactions energy: -53.976 where: short stacking energy: -49.736 Base-Backbone interact. energy: -0.022 local terms energy: -68.409443 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -8.158 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: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -108.234894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.234894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.234894 (E_RNA) where: Base-Base interactions energy: -42.397 where: short stacking energy: -40.914 Base-Backbone interact. energy: -0.086 local terms energy: -65.751850 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -7.565 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -180.976083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.976083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.976083 (E_RNA) where: Base-Base interactions energy: -113.521 where: short stacking energy: -56.328 Base-Backbone interact. energy: -0.128 local terms energy: -67.326596 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -5.960 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: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -336.457696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.457696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.457696 (E_RNA) where: Base-Base interactions energy: -217.012 where: short stacking energy: -103.655 Base-Backbone interact. energy: -0.631 local terms energy: -118.815037 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -32.048 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -345.575669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.575669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.575669 (E_RNA) where: Base-Base interactions energy: -234.486 where: short stacking energy: -112.335 Base-Backbone interact. energy: -0.005 local terms energy: -111.083993 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -33.474 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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -310.121193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.121193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.121193 (E_RNA) where: Base-Base interactions energy: -206.283 where: short stacking energy: -101.154 Base-Backbone interact. energy: -1.042 local terms energy: -102.795925 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -28.687 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: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -292.075958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.075958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.075958 (E_RNA) where: Base-Base interactions energy: -193.850 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.197 local terms energy: -98.028914 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -24.798 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -297.553262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.553262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.553262 (E_RNA) where: Base-Base interactions energy: -205.796 where: short stacking energy: -82.380 Base-Backbone interact. energy: -0.177 local terms energy: -91.579907 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -20.480 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: 236 Temperature: 1.150000 Total energy: -293.148684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.148684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.148684 (E_RNA) where: Base-Base interactions energy: -197.683 where: short stacking energy: -104.112 Base-Backbone interact. energy: -0.087 local terms energy: -95.378145 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -25.984 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -212.545614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.545614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.545614 (E_RNA) where: Base-Base interactions energy: -132.323 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.824 local terms energy: -79.397846 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -12.925 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: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -119.665376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.665376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.665376 (E_RNA) where: Base-Base interactions energy: -49.562 where: short stacking energy: -46.244 Base-Backbone interact. energy: -0.172 local terms energy: -69.931191 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -8.050 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: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -148.362415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.362415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.362415 (E_RNA) where: Base-Base interactions energy: -82.637 where: short stacking energy: -44.069 Base-Backbone interact. energy: -0.291 local terms energy: -65.433823 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: 1.426 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -103.211325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.211325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.211325 (E_RNA) where: Base-Base interactions energy: -41.932 where: short stacking energy: -41.375 Base-Backbone interact. energy: -0.040 local terms energy: -61.239344 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -5.689 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: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -342.863509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.863509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.863509 (E_RNA) where: Base-Base interactions energy: -231.451 where: short stacking energy: -109.534 Base-Backbone interact. energy: -0.256 local terms energy: -111.156527 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -30.701 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: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -344.957060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.957060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.957060 (E_RNA) where: Base-Base interactions energy: -230.764 where: short stacking energy: -101.202 Base-Backbone interact. energy: -0.386 local terms energy: -113.806515 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -32.096 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -320.798824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.798824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.798824 (E_RNA) where: Base-Base interactions energy: -218.444 where: short stacking energy: -100.688 Base-Backbone interact. energy: -0.006 local terms energy: -102.349622 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -28.581 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: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -299.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.480861 (E_RNA) where: Base-Base interactions energy: -203.624 where: short stacking energy: -100.378 Base-Backbone interact. energy: 0.859 local terms energy: -96.716239 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -27.539 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: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -282.123133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.123133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.123133 (E_RNA) where: Base-Base interactions energy: -198.170 where: short stacking energy: -70.686 Base-Backbone interact. energy: -0.503 local terms energy: -83.451103 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -14.939 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: 237 Temperature: 1.150000 Total energy: -268.665473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.665473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.665473 (E_RNA) where: Base-Base interactions energy: -175.902 where: short stacking energy: -90.679 Base-Backbone interact. energy: -0.727 local terms energy: -92.036810 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -24.018 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: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -209.806206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.806206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.806206 (E_RNA) where: Base-Base interactions energy: -118.859 where: short stacking energy: -74.885 Base-Backbone interact. energy: -0.143 local terms energy: -90.804903 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -17.293 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -120.047270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.047270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.047270 (E_RNA) where: Base-Base interactions energy: -44.619 where: short stacking energy: -37.253 Base-Backbone interact. energy: -0.058 local terms energy: -75.370240 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -6.250 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -115.418835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.418835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.418835 (E_RNA) where: Base-Base interactions energy: -47.054 where: short stacking energy: -45.232 Base-Backbone interact. energy: -1.265 local terms energy: -67.099498 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -4.552 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: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -97.237820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.237820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.237820 (E_RNA) where: Base-Base interactions energy: -44.568 where: short stacking energy: -26.583 Base-Backbone interact. energy: 0.525 local terms energy: -53.195065 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: 1.442 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -349.197654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.197654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.197654 (E_RNA) where: Base-Base interactions energy: -234.637 where: short stacking energy: -108.378 Base-Backbone interact. energy: 0.415 local terms energy: -114.975214 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -33.171 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -331.507861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.507861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.507861 (E_RNA) where: Base-Base interactions energy: -226.133 where: short stacking energy: -97.545 Base-Backbone interact. energy: -0.178 local terms energy: -105.196879 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -28.088 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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -311.693945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.693945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.693945 (E_RNA) where: Base-Base interactions energy: -216.152 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.024 local terms energy: -95.518049 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -23.636 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -318.263904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.263904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.263904 (E_RNA) where: Base-Base interactions energy: -214.556 where: short stacking energy: -88.960 Base-Backbone interact. energy: -0.043 local terms energy: -103.665042 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -23.777 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: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -300.320662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.320662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.320662 (E_RNA) where: Base-Base interactions energy: -204.840 where: short stacking energy: -111.265 Base-Backbone interact. energy: -0.058 local terms energy: -95.422930 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -30.329 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: 238 Temperature: 1.150000 Total energy: -276.139353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.139353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.139353 (E_RNA) where: Base-Base interactions energy: -177.332 where: short stacking energy: -76.299 Base-Backbone interact. energy: 0.083 local terms energy: -98.890321 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -19.602 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: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -185.590184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.590184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.590184 (E_RNA) where: Base-Base interactions energy: -108.951 where: short stacking energy: -57.963 Base-Backbone interact. energy: -0.190 local terms energy: -76.449810 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -10.974 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -116.159248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.159248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.159248 (E_RNA) where: Base-Base interactions energy: -50.734 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.529 local terms energy: -64.895952 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -5.565 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: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -123.246330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.246330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.246330 (E_RNA) where: Base-Base interactions energy: -52.941 where: short stacking energy: -38.510 Base-Backbone interact. energy: 0.045 local terms energy: -70.351180 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -5.231 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -100.728258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.728258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.728258 (E_RNA) where: Base-Base interactions energy: -35.910 where: short stacking energy: -35.910 Base-Backbone interact. energy: 0.338 local terms energy: -65.156889 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -2.016 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: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -352.404888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.404888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.404888 (E_RNA) where: Base-Base interactions energy: -238.566 where: short stacking energy: -104.352 Base-Backbone interact. energy: -0.798 local terms energy: -113.040840 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -34.251 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: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -339.654772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.654772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.654772 (E_RNA) where: Base-Base interactions energy: -227.503 where: short stacking energy: -91.313 Base-Backbone interact. energy: -0.587 local terms energy: -111.565258 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -28.135 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -306.494933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.494933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.494933 (E_RNA) where: Base-Base interactions energy: -192.313 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.004 local terms energy: -114.177900 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -29.101 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: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -299.686712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.686712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.686712 (E_RNA) where: Base-Base interactions energy: -192.324 where: short stacking energy: -92.734 Base-Backbone interact. energy: -0.002 local terms energy: -107.359795 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -29.660 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: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -304.958403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.958403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.958403 (E_RNA) where: Base-Base interactions energy: -205.925 where: short stacking energy: -90.138 Base-Backbone interact. energy: -0.355 local terms energy: -98.678510 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -22.191 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: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -203.162417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.162417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.162417 (E_RNA) where: Base-Base interactions energy: -124.658 where: short stacking energy: -70.155 Base-Backbone interact. energy: -0.562 local terms energy: -77.942863 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -16.590 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: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -254.272872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.272872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.272872 (E_RNA) where: Base-Base interactions energy: -167.560 where: short stacking energy: -78.892 Base-Backbone interact. energy: -0.840 local terms energy: -85.873589 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -17.650 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -121.140660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.140660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.140660 (E_RNA) where: Base-Base interactions energy: -42.863 where: short stacking energy: -41.802 Base-Backbone interact. energy: -0.215 local terms energy: -78.062569 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -8.855 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: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -110.163513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.163513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.163513 (E_RNA) where: Base-Base interactions energy: -46.117 where: short stacking energy: -37.557 Base-Backbone interact. energy: -0.089 local terms energy: -63.957498 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -3.218 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -99.693306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.693306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.693306 (E_RNA) where: Base-Base interactions energy: -30.604 where: short stacking energy: -23.539 Base-Backbone interact. energy: -0.507 local terms energy: -68.582995 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -0.123 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: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -338.002052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.002052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.002052 (E_RNA) where: Base-Base interactions energy: -227.253 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.005 local terms energy: -110.743668 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -32.739 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: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -343.958142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.958142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.958142 (E_RNA) where: Base-Base interactions energy: -233.768 where: short stacking energy: -101.044 Base-Backbone interact. energy: -0.686 local terms energy: -109.504053 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -33.846 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -317.176397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.176397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.176397 (E_RNA) where: Base-Base interactions energy: -206.291 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.471 local terms energy: -110.414059 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -30.375 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -292.752732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.752732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.752732 (E_RNA) where: Base-Base interactions energy: -189.132 where: short stacking energy: -102.721 Base-Backbone interact. energy: -0.065 local terms energy: -103.556296 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -28.025 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -292.811501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.811501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.811501 (E_RNA) where: Base-Base interactions energy: -195.887 where: short stacking energy: -85.539 Base-Backbone interact. energy: -0.157 local terms energy: -96.767551 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -21.384 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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -215.687954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.687954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.687954 (E_RNA) where: Base-Base interactions energy: -135.388 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.125 local terms energy: -80.175750 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -20.262 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: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -236.660959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.660959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.660959 (E_RNA) where: Base-Base interactions energy: -159.759 where: short stacking energy: -63.818 Base-Backbone interact. energy: 1.836 local terms energy: -78.737723 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -11.277 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -115.383856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.383856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.383856 (E_RNA) where: Base-Base interactions energy: -46.865 where: short stacking energy: -43.281 Base-Backbone interact. energy: -0.127 local terms energy: -68.391506 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -5.664 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: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -113.962419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.962419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.962419 (E_RNA) where: Base-Base interactions energy: -47.449 where: short stacking energy: -45.460 Base-Backbone interact. energy: -0.265 local terms energy: -66.248417 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -5.887 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -107.293591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.293591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.293591 (E_RNA) where: Base-Base interactions energy: -48.927 where: short stacking energy: -41.727 Base-Backbone interact. energy: -1.213 local terms energy: -57.153488 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: 2.693 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -341.838655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.838655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.838655 (E_RNA) where: Base-Base interactions energy: -230.401 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.024 local terms energy: -111.414075 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -29.291 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: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -337.081288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.081288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.081288 (E_RNA) where: Base-Base interactions energy: -229.166 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.198 local terms energy: -107.717300 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -34.467 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -315.322534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.322534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.322534 (E_RNA) where: Base-Base interactions energy: -219.481 where: short stacking energy: -112.318 Base-Backbone interact. energy: 2.589 local terms energy: -98.430691 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -31.339 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: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -301.128481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.128481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.128481 (E_RNA) where: Base-Base interactions energy: -201.911 where: short stacking energy: -87.711 Base-Backbone interact. energy: -0.038 local terms energy: -99.179486 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -10.760 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -27.282 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -299.276470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.276470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.276470 (E_RNA) where: Base-Base interactions energy: -204.981 where: short stacking energy: -84.230 Base-Backbone interact. energy: -1.767 local terms energy: -92.528202 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -19.798 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: 241 Temperature: 1.150000 Total energy: -274.776229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.776229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.776229 (E_RNA) where: Base-Base interactions energy: -180.223 where: short stacking energy: -89.035 Base-Backbone interact. energy: -0.001 local terms energy: -94.552381 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -24.436 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: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -207.387048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.387048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.387048 (E_RNA) where: Base-Base interactions energy: -113.973 where: short stacking energy: -65.386 Base-Backbone interact. energy: -0.012 local terms energy: -93.402487 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -17.723 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: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -123.987194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.987194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.987194 (E_RNA) where: Base-Base interactions energy: -50.760 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.142 local terms energy: -73.085064 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -2.834 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: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -117.947554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.947554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.947554 (E_RNA) where: Base-Base interactions energy: -55.885 where: short stacking energy: -48.838 Base-Backbone interact. energy: -0.065 local terms energy: -61.997365 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -7.572 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: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -112.418568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.418568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.418568 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -36.272 Base-Backbone interact. energy: -0.490 local terms energy: -71.814283 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: 0.772 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -344.963567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.963567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.963567 (E_RNA) where: Base-Base interactions energy: -238.473 where: short stacking energy: -102.561 Base-Backbone interact. energy: -1.350 local terms energy: -105.140267 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -29.371 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: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -343.020522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.020522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.020522 (E_RNA) where: Base-Base interactions energy: -228.565 where: short stacking energy: -105.895 Base-Backbone interact. energy: 0.331 local terms energy: -114.786466 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -31.448 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -309.534266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.534266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.534266 (E_RNA) where: Base-Base interactions energy: -200.850 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.822 local terms energy: -107.861888 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -26.390 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -302.495371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.495371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.495371 (E_RNA) where: Base-Base interactions energy: -198.363 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.071 local terms energy: -104.060879 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -28.890 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -302.854956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.854956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.854956 (E_RNA) where: Base-Base interactions energy: -203.155 where: short stacking energy: -93.388 Base-Backbone interact. energy: -0.024 local terms energy: -99.675486 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -25.459 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: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -304.545005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.545005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.545005 (E_RNA) where: Base-Base interactions energy: -213.704 where: short stacking energy: -90.043 Base-Backbone interact. energy: -0.354 local terms energy: -90.486251 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -22.276 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -119.367556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.367556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.367556 (E_RNA) where: Base-Base interactions energy: -39.230 where: short stacking energy: -35.140 Base-Backbone interact. energy: -1.259 local terms energy: -78.878945 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -7.095 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: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -205.825798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.825798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.825798 (E_RNA) where: Base-Base interactions energy: -124.847 where: short stacking energy: -75.054 Base-Backbone interact. energy: -0.647 local terms energy: -80.331982 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -12.781 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -115.365814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.365814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.365814 (E_RNA) where: Base-Base interactions energy: -43.293 where: short stacking energy: -35.638 Base-Backbone interact. energy: 0.482 local terms energy: -72.554538 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -7.711 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -90.953038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.953038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.953038 (E_RNA) where: Base-Base interactions energy: -27.010 where: short stacking energy: -27.010 Base-Backbone interact. energy: -0.852 local terms energy: -63.091072 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: 1.487 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -347.260243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.260243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.260243 (E_RNA) where: Base-Base interactions energy: -242.643 where: short stacking energy: -100.168 Base-Backbone interact. energy: -0.993 local terms energy: -103.623871 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -29.251 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -342.406873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.406873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.406873 (E_RNA) where: Base-Base interactions energy: -227.766 where: short stacking energy: -105.269 Base-Backbone interact. energy: -1.862 local terms energy: -112.779623 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -31.086 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: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -316.319632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.319632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.319632 (E_RNA) where: Base-Base interactions energy: -221.808 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.100 local terms energy: -94.410705 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -24.174 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -285.503415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.503415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.503415 (E_RNA) where: Base-Base interactions energy: -191.963 where: short stacking energy: -76.315 Base-Backbone interact. energy: -1.468 local terms energy: -92.072363 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -20.463 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -277.258018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.258018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.258018 (E_RNA) where: Base-Base interactions energy: -183.211 where: short stacking energy: -79.020 Base-Backbone interact. energy: -0.449 local terms energy: -93.598049 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -25.316 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -284.764953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.764953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.764953 (E_RNA) where: Base-Base interactions energy: -191.982 where: short stacking energy: -77.757 Base-Backbone interact. energy: -0.734 local terms energy: -92.049254 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -16.968 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -125.321098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.321098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.321098 (E_RNA) where: Base-Base interactions energy: -59.270 where: short stacking energy: -38.712 Base-Backbone interact. energy: 3.156 local terms energy: -69.206537 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: 0.363 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: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -203.422316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.422316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.422316 (E_RNA) where: Base-Base interactions energy: -112.143 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.165 local terms energy: -91.114397 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -18.187 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -109.663837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.663837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.663837 (E_RNA) where: Base-Base interactions energy: -51.608 where: short stacking energy: -51.716 Base-Backbone interact. energy: 3.995 local terms energy: -62.051466 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -0.106 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -118.815910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.815910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.815910 (E_RNA) where: Base-Base interactions energy: -53.634 where: short stacking energy: -41.731 Base-Backbone interact. energy: -0.058 local terms energy: -65.123720 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -3.347 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: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -353.594738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.594738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.594738 (E_RNA) where: Base-Base interactions energy: -240.106 where: short stacking energy: -105.515 Base-Backbone interact. energy: -0.452 local terms energy: -113.036390 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -34.501 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: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -341.915009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.915009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.915009 (E_RNA) where: Base-Base interactions energy: -233.706 where: short stacking energy: -107.561 Base-Backbone interact. energy: -0.791 local terms energy: -107.418218 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -30.288 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -283.073595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.073595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.073595 (E_RNA) where: Base-Base interactions energy: -186.456 where: short stacking energy: -81.586 Base-Backbone interact. energy: -0.702 local terms energy: -95.915942 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -18.707 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: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -289.474874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.474874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.474874 (E_RNA) where: Base-Base interactions energy: -196.985 where: short stacking energy: -83.359 Base-Backbone interact. energy: -0.217 local terms energy: -92.273723 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -20.550 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: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -265.537451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.537451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.537451 (E_RNA) where: Base-Base interactions energy: -187.385 where: short stacking energy: -72.284 Base-Backbone interact. energy: -0.881 local terms energy: -77.271127 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -13.227 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -291.409057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.409057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.409057 (E_RNA) where: Base-Base interactions energy: -190.076 where: short stacking energy: -87.275 Base-Backbone interact. energy: -0.010 local terms energy: -101.323056 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -23.920 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: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -198.674099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.674099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.674099 (E_RNA) where: Base-Base interactions energy: -116.943 where: short stacking energy: -61.557 Base-Backbone interact. energy: -0.021 local terms energy: -81.710080 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -12.741 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -119.717313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.717313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.717313 (E_RNA) where: Base-Base interactions energy: -49.376 where: short stacking energy: -31.917 Base-Backbone interact. energy: -0.180 local terms energy: -70.160805 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -4.893 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: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -102.183808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.183808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.183808 (E_RNA) where: Base-Base interactions energy: -42.802 where: short stacking energy: -30.090 Base-Backbone interact. energy: -0.215 local terms energy: -59.166762 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -3.469 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -107.575348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.575348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.575348 (E_RNA) where: Base-Base interactions energy: -36.111 where: short stacking energy: -35.596 Base-Backbone interact. energy: -0.629 local terms energy: -70.835177 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -4.816 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -349.834471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.834471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.834471 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.051 local terms energy: -113.176191 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -31.094 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -343.967735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.967735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.967735 (E_RNA) where: Base-Base interactions energy: -236.041 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.163 local terms energy: -107.763851 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -31.126 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -290.723574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.723574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.723574 (E_RNA) where: Base-Base interactions energy: -191.752 where: short stacking energy: -91.310 Base-Backbone interact. energy: 0.793 local terms energy: -99.764682 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -20.143 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: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -309.236497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.236497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.236497 (E_RNA) where: Base-Base interactions energy: -209.611 where: short stacking energy: -87.698 Base-Backbone interact. energy: -0.263 local terms energy: -99.362369 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -22.678 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: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -265.639812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.639812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.639812 (E_RNA) where: Base-Base interactions energy: -163.411 where: short stacking energy: -82.514 Base-Backbone interact. energy: -0.082 local terms energy: -102.146601 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -26.417 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -293.701682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.701682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.701682 (E_RNA) where: Base-Base interactions energy: -207.708 where: short stacking energy: -75.110 Base-Backbone interact. energy: -0.283 local terms energy: -85.710479 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -20.766 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: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -192.187013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.187013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.187013 (E_RNA) where: Base-Base interactions energy: -115.551 where: short stacking energy: -61.751 Base-Backbone interact. energy: -0.431 local terms energy: -76.205067 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -13.029 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: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -110.727892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.727892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.727892 (E_RNA) where: Base-Base interactions energy: -41.902 where: short stacking energy: -39.660 Base-Backbone interact. energy: -0.256 local terms energy: -68.569610 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -8.721 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -109.654152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.654152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.654152 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -21.573 Base-Backbone interact. energy: -0.659 local terms energy: -59.537205 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: 1.158 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -113.558602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.558602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.558602 (E_RNA) where: Base-Base interactions energy: -47.587 where: short stacking energy: -36.724 Base-Backbone interact. energy: -0.322 local terms energy: -65.649636 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -6.836 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -348.524224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.524224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.524224 (E_RNA) where: Base-Base interactions energy: -232.439 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.021 local terms energy: -116.064842 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -31.777 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -334.790559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.790559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.790559 (E_RNA) where: Base-Base interactions energy: -220.908 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.159 local terms energy: -113.722934 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -29.127 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -311.121960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.121960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.121960 (E_RNA) where: Base-Base interactions energy: -211.440 where: short stacking energy: -97.824 Base-Backbone interact. energy: -0.223 local terms energy: -99.458259 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -24.303 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: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -316.659697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.659697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.659697 (E_RNA) where: Base-Base interactions energy: -225.160 where: short stacking energy: -96.865 Base-Backbone interact. energy: -0.960 local terms energy: -90.538957 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -25.202 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: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -302.581645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.581645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.581645 (E_RNA) where: Base-Base interactions energy: -202.911 where: short stacking energy: -97.949 Base-Backbone interact. energy: -0.637 local terms energy: -99.034266 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -28.525 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -272.059403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.059403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.059403 (E_RNA) where: Base-Base interactions energy: -172.302 where: short stacking energy: -87.532 Base-Backbone interact. energy: -0.180 local terms energy: -99.577776 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -24.345 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: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -187.992950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.992950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.992950 (E_RNA) where: Base-Base interactions energy: -107.842 where: short stacking energy: -63.852 Base-Backbone interact. energy: -0.089 local terms energy: -80.061776 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -14.060 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: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -113.238296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.238296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.238296 (E_RNA) where: Base-Base interactions energy: -36.105 where: short stacking energy: -36.105 Base-Backbone interact. energy: -0.159 local terms energy: -76.974859 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -5.116 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: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -102.101658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.101658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.101658 (E_RNA) where: Base-Base interactions energy: -42.604 where: short stacking energy: -40.952 Base-Backbone interact. energy: -0.099 local terms energy: -59.399346 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: 3.092 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: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -104.277836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.277836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.277836 (E_RNA) where: Base-Base interactions energy: -35.375 where: short stacking energy: -27.234 Base-Backbone interact. energy: -0.326 local terms energy: -68.576743 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -2.608 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -356.909562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.909562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.909562 (E_RNA) where: Base-Base interactions energy: -237.801 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.591 local terms energy: -118.517964 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -31.254 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: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -333.967548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.967548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.967548 (E_RNA) where: Base-Base interactions energy: -223.693 where: short stacking energy: -105.128 Base-Backbone interact. energy: -1.204 local terms energy: -109.071174 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -29.725 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -315.365405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.365405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.365405 (E_RNA) where: Base-Base interactions energy: -219.806 where: short stacking energy: -108.388 Base-Backbone interact. energy: -0.007 local terms energy: -95.551880 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -9.832 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -32.307 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: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -311.438378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.438378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.438378 (E_RNA) where: Base-Base interactions energy: -212.973 where: short stacking energy: -96.812 Base-Backbone interact. energy: -0.431 local terms energy: -98.034365 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -22.959 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -301.895270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.895270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.895270 (E_RNA) where: Base-Base interactions energy: -196.575 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.813 local terms energy: -104.507771 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -25.240 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -289.412258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.412258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.412258 (E_RNA) where: Base-Base interactions energy: -203.804 where: short stacking energy: -92.815 Base-Backbone interact. energy: -0.297 local terms energy: -85.311123 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -25.755 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -181.956593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.956593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.956593 (E_RNA) where: Base-Base interactions energy: -103.373 where: short stacking energy: -59.739 Base-Backbone interact. energy: -0.438 local terms energy: -78.145844 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -6.277 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -107.970655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.970655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.970655 (E_RNA) where: Base-Base interactions energy: -30.342 where: short stacking energy: -24.342 Base-Backbone interact. energy: -0.382 local terms energy: -77.247025 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -4.892 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: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -116.161848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.161848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.161848 (E_RNA) where: Base-Base interactions energy: -48.736 where: short stacking energy: -48.635 Base-Backbone interact. energy: 2.607 local terms energy: -70.032653 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -7.620 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: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -116.520024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.520024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.520024 (E_RNA) where: Base-Base interactions energy: -48.060 where: short stacking energy: -37.885 Base-Backbone interact. energy: -1.437 local terms energy: -67.023309 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -0.289 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -350.676502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.676502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.676502 (E_RNA) where: Base-Base interactions energy: -238.094 where: short stacking energy: -106.911 Base-Backbone interact. energy: -0.534 local terms energy: -112.048561 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -30.359 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -333.310598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.310598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.310598 (E_RNA) where: Base-Base interactions energy: -222.573 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.002 local terms energy: -110.736124 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -28.063 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -312.908743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.908743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.908743 (E_RNA) where: Base-Base interactions energy: -209.688 where: short stacking energy: -91.183 Base-Backbone interact. energy: -0.175 local terms energy: -103.046223 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -29.348 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -301.757671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.757671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.757671 (E_RNA) where: Base-Base interactions energy: -200.773 where: short stacking energy: -96.547 Base-Backbone interact. energy: -0.048 local terms energy: -100.936890 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -24.578 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -302.099497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.099497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.099497 (E_RNA) where: Base-Base interactions energy: -197.677 where: short stacking energy: -94.537 Base-Backbone interact. energy: 0.376 local terms energy: -104.798788 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -29.444 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: 248 Temperature: 1.150000 Total energy: -292.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.444378 (E_RNA) where: Base-Base interactions energy: -202.780 where: short stacking energy: -82.335 Base-Backbone interact. energy: -0.161 local terms energy: -89.503063 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -17.283 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: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -196.869696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.869696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.869696 (E_RNA) where: Base-Base interactions energy: -108.100 where: short stacking energy: -63.462 Base-Backbone interact. energy: -0.154 local terms energy: -88.615334 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -14.748 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: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -123.986259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.986259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.986259 (E_RNA) where: Base-Base interactions energy: -46.292 where: short stacking energy: -46.292 Base-Backbone interact. energy: -0.287 local terms energy: -77.407098 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -12.118 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -112.747124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.747124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.747124 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -45.044 Base-Backbone interact. energy: -0.432 local terms energy: -67.040520 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -3.482 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: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -112.614086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.614086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.614086 (E_RNA) where: Base-Base interactions energy: -40.992 where: short stacking energy: -37.689 Base-Backbone interact. energy: -0.192 local terms energy: -71.430609 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -2.178 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -349.715206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.715206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.715206 (E_RNA) where: Base-Base interactions energy: -236.579 where: short stacking energy: -110.354 Base-Backbone interact. energy: -0.865 local terms energy: -112.270357 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -28.871 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -318.299593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.299593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.299593 (E_RNA) where: Base-Base interactions energy: -216.718 where: short stacking energy: -98.807 Base-Backbone interact. energy: -0.391 local terms energy: -101.190434 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -28.038 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: 249 Temperature: 1.000000 Total energy: -328.305241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.305241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.305241 (E_RNA) where: Base-Base interactions energy: -226.618 where: short stacking energy: -107.516 Base-Backbone interact. energy: -0.319 local terms energy: -101.367887 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -27.901 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: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -291.412420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.412420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.412420 (E_RNA) where: Base-Base interactions energy: -184.246 where: short stacking energy: -86.277 Base-Backbone interact. energy: -0.839 local terms energy: -106.328046 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -23.559 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: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -286.036943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.036943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.036943 (E_RNA) where: Base-Base interactions energy: -183.548 where: short stacking energy: -91.846 Base-Backbone interact. energy: -0.068 local terms energy: -102.420822 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -25.815 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -211.839869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.839869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.839869 (E_RNA) where: Base-Base interactions energy: -120.966 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.587 local terms energy: -90.286538 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -17.468 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -257.498027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.498027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.498027 (E_RNA) where: Base-Base interactions energy: -162.370 where: short stacking energy: -75.984 Base-Backbone interact. energy: -2.089 local terms energy: -93.039522 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -23.597 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -107.569806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.569806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.569806 (E_RNA) where: Base-Base interactions energy: -41.677 where: short stacking energy: -39.481 Base-Backbone interact. energy: -0.056 local terms energy: -65.836195 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: 3.861 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: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -112.243672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.243672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.243672 (E_RNA) where: Base-Base interactions energy: -40.596 where: short stacking energy: -31.594 Base-Backbone interact. energy: -0.370 local terms energy: -71.277673 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -3.599 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: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -104.590602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.590602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.590602 (E_RNA) where: Base-Base interactions energy: -36.493 where: short stacking energy: -35.825 Base-Backbone interact. energy: -0.232 local terms energy: -67.865636 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -3.553 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -349.687496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.687496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.687496 (E_RNA) where: Base-Base interactions energy: -237.002 where: short stacking energy: -111.929 Base-Backbone interact. energy: -0.008 local terms energy: -112.677550 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -34.323 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: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -324.748204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.748204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.748204 (E_RNA) where: Base-Base interactions energy: -219.802 where: short stacking energy: -99.399 Base-Backbone interact. energy: -0.087 local terms energy: -104.858332 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -26.579 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: 250 Temperature: 1.000000 Total energy: -320.895948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.895948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.895948 (E_RNA) where: Base-Base interactions energy: -221.635 where: short stacking energy: -99.228 Base-Backbone interact. energy: 0.232 local terms energy: -99.492396 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -28.180 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: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -286.457093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.457093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.457093 (E_RNA) where: Base-Base interactions energy: -194.616 where: short stacking energy: -81.823 Base-Backbone interact. energy: -0.580 local terms energy: -91.261384 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -22.136 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -282.291586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.291586 (E_RNA) where: Base-Base interactions energy: -188.245 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.611 local terms energy: -93.435065 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -23.098 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: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -215.444881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.444881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.444881 (E_RNA) where: Base-Base interactions energy: -128.735 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.208 local terms energy: -86.501769 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -16.723 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -278.774807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.774807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.774807 (E_RNA) where: Base-Base interactions energy: -183.212 where: short stacking energy: -81.323 Base-Backbone interact. energy: -0.006 local terms energy: -95.556932 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -22.616 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -115.956573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.956573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.956573 (E_RNA) where: Base-Base interactions energy: -44.506 where: short stacking energy: -42.959 Base-Backbone interact. energy: -0.261 local terms energy: -71.189808 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -5.689 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -125.353258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.353258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.353258 (E_RNA) where: Base-Base interactions energy: -61.123 where: short stacking energy: -44.865 Base-Backbone interact. energy: 0.933 local terms energy: -65.162955 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -4.337 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: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -112.692121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.692121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.692121 (E_RNA) where: Base-Base interactions energy: -46.834 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.378 local terms energy: -65.479821 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -6.835 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -346.907668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.907668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.907668 (E_RNA) where: Base-Base interactions energy: -232.234 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.015 local terms energy: -114.658720 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -32.494 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: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -339.795246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.795246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.795246 (E_RNA) where: Base-Base interactions energy: -228.837 where: short stacking energy: -106.766 Base-Backbone interact. energy: -0.018 local terms energy: -110.940566 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -33.020 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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -308.091961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.091961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.091961 (E_RNA) where: Base-Base interactions energy: -202.615 where: short stacking energy: -94.797 Base-Backbone interact. energy: -1.159 local terms energy: -104.318379 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -30.945 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: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -301.799517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.799517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.799517 (E_RNA) where: Base-Base interactions energy: -208.076 where: short stacking energy: -100.289 Base-Backbone interact. energy: -1.776 local terms energy: -91.947598 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -25.231 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: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -278.873000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.873000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.873000 (E_RNA) where: Base-Base interactions energy: -185.764 where: short stacking energy: -80.117 Base-Backbone interact. energy: -0.116 local terms energy: -92.993229 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -17.804 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: 251 Temperature: 1.150000 Total energy: -287.828900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.828900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.828900 (E_RNA) where: Base-Base interactions energy: -192.862 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.224 local terms energy: -94.742696 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -24.380 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: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -206.196605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.196605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.196605 (E_RNA) where: Base-Base interactions energy: -114.132 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.026 local terms energy: -92.038948 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -17.201 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: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -121.575570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.575570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.575570 (E_RNA) where: Base-Base interactions energy: -46.820 where: short stacking energy: -46.689 Base-Backbone interact. energy: -0.283 local terms energy: -74.472778 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -6.661 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: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -106.499292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.499292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.499292 (E_RNA) where: Base-Base interactions energy: -33.317 where: short stacking energy: -33.167 Base-Backbone interact. energy: -0.599 local terms energy: -72.582586 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -2.365 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -103.118451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.118451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.118451 (E_RNA) where: Base-Base interactions energy: -49.646 where: short stacking energy: -37.483 Base-Backbone interact. energy: -0.368 local terms energy: -53.105184 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: 0.583 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -340.563483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.563483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.563483 (E_RNA) where: Base-Base interactions energy: -228.756 where: short stacking energy: -97.809 Base-Backbone interact. energy: -0.257 local terms energy: -111.550547 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -30.581 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -344.319812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.319812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.319812 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.491 local terms energy: -102.370739 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -27.575 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -311.324637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.324637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.324637 (E_RNA) where: Base-Base interactions energy: -212.452 where: short stacking energy: -92.847 Base-Backbone interact. energy: -0.370 local terms energy: -98.503315 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -27.028 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: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -304.677419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.677419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.677419 (E_RNA) where: Base-Base interactions energy: -204.416 where: short stacking energy: -90.485 Base-Backbone interact. energy: -0.175 local terms energy: -100.087016 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -26.892 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: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -281.288085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.288085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.288085 (E_RNA) where: Base-Base interactions energy: -188.676 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.259 local terms energy: -92.352886 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -23.503 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: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -275.791361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.791361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.791361 (E_RNA) where: Base-Base interactions energy: -182.967 where: short stacking energy: -83.568 Base-Backbone interact. energy: -0.361 local terms energy: -92.463197 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -22.335 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: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -124.901056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.901056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.901056 (E_RNA) where: Base-Base interactions energy: -48.535 where: short stacking energy: -48.063 Base-Backbone interact. energy: -0.296 local terms energy: -76.069741 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -6.727 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: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -200.085726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.085726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.085726 (E_RNA) where: Base-Base interactions energy: -113.830 where: short stacking energy: -68.173 Base-Backbone interact. energy: -0.639 local terms energy: -85.616137 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -14.985 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -116.070729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.070729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.070729 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.011 local terms energy: -62.176990 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -8.476 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -101.206540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.206540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.206540 (E_RNA) where: Base-Base interactions energy: -30.938 where: short stacking energy: -28.507 Base-Backbone interact. energy: -0.071 local terms energy: -70.197435 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -8.030 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -339.195237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.195237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.195237 (E_RNA) where: Base-Base interactions energy: -230.362 where: short stacking energy: -100.702 Base-Backbone interact. energy: 0.009 local terms energy: -108.842470 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -29.564 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -329.280850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.280850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.280850 (E_RNA) where: Base-Base interactions energy: -221.288 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.610 local terms energy: -107.383559 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -26.527 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -335.643016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.643016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.643016 (E_RNA) where: Base-Base interactions energy: -219.492 where: short stacking energy: -105.058 Base-Backbone interact. energy: -0.816 local terms energy: -115.334885 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -33.050 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -295.790867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.790867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.790867 (E_RNA) where: Base-Base interactions energy: -201.291 where: short stacking energy: -83.664 Base-Backbone interact. energy: -0.316 local terms energy: -94.183747 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -14.376 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -290.413472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.413472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.413472 (E_RNA) where: Base-Base interactions energy: -189.896 where: short stacking energy: -96.287 Base-Backbone interact. energy: -0.090 local terms energy: -100.427830 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -25.344 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -267.797923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.797923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.797923 (E_RNA) where: Base-Base interactions energy: -179.780 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.200 local terms energy: -87.817367 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -22.063 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -135.919929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.919929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.919929 (E_RNA) where: Base-Base interactions energy: -67.304 where: short stacking energy: -50.213 Base-Backbone interact. energy: -0.086 local terms energy: -68.529750 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -1.994 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: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -187.955409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.955409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.955409 (E_RNA) where: Base-Base interactions energy: -108.560 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.092 local terms energy: -79.303128 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -11.427 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: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -107.280512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.280512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.280512 (E_RNA) where: Base-Base interactions energy: -49.644 where: short stacking energy: -35.365 Base-Backbone interact. energy: 1.321 local terms energy: -58.957781 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -6.204 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: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -99.215171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.215171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.215171 (E_RNA) where: Base-Base interactions energy: -34.255 where: short stacking energy: -34.255 Base-Backbone interact. energy: -0.107 local terms energy: -64.852984 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -4.689 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: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -327.669550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.669550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.669550 (E_RNA) where: Base-Base interactions energy: -224.343 where: short stacking energy: -102.768 Base-Backbone interact. energy: -0.030 local terms energy: -103.296089 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -28.870 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: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -336.494791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.494791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.494791 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -96.090 Base-Backbone interact. energy: -0.281 local terms energy: -116.430186 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -32.253 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -339.630861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.630861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.630861 (E_RNA) where: Base-Base interactions energy: -224.597 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.021 local terms energy: -115.012596 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -32.432 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: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -309.339815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.339815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.339815 (E_RNA) where: Base-Base interactions energy: -206.231 where: short stacking energy: -100.336 Base-Backbone interact. energy: -0.688 local terms energy: -102.420801 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -28.544 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: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -294.246274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.246274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.246274 (E_RNA) where: Base-Base interactions energy: -189.022 where: short stacking energy: -95.389 Base-Backbone interact. energy: -0.549 local terms energy: -104.675362 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -27.173 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -270.010498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.010498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.010498 (E_RNA) where: Base-Base interactions energy: -183.267 where: short stacking energy: -75.281 Base-Backbone interact. energy: -0.419 local terms energy: -86.324154 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -17.208 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -204.437025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.437025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.437025 (E_RNA) where: Base-Base interactions energy: -114.442 where: short stacking energy: -68.948 Base-Backbone interact. energy: 4.032 local terms energy: -94.026560 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -16.142 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -113.634488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.634488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.634488 (E_RNA) where: Base-Base interactions energy: -52.873 where: short stacking energy: -41.926 Base-Backbone interact. energy: 0.757 local terms energy: -61.518447 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -4.013 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -102.390244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.390244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.390244 (E_RNA) where: Base-Base interactions energy: -49.163 where: short stacking energy: -40.455 Base-Backbone interact. energy: 0.945 local terms energy: -54.172518 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: 1.484 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -105.325884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.325884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.325884 (E_RNA) where: Base-Base interactions energy: -42.933 where: short stacking energy: -37.520 Base-Backbone interact. energy: 0.505 local terms energy: -62.898067 where: bonds (distance) C4'-P energy: -2.182 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -4.896 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -324.279186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.279186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.279186 (E_RNA) where: Base-Base interactions energy: -214.538 where: short stacking energy: -118.935 Base-Backbone interact. energy: -0.246 local terms energy: -109.495018 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -28.768 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: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -347.182626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.182626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.182626 (E_RNA) where: Base-Base interactions energy: -237.631 where: short stacking energy: -111.089 Base-Backbone interact. energy: -0.385 local terms energy: -109.166042 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -30.533 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: 255 Temperature: 1.000000 Total energy: -328.484746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.484746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.484746 (E_RNA) where: Base-Base interactions energy: -220.650 where: short stacking energy: -96.681 Base-Backbone interact. energy: 0.103 local terms energy: -107.938036 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -29.723 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: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -299.164573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.164573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.164573 (E_RNA) where: Base-Base interactions energy: -197.137 where: short stacking energy: -87.771 Base-Backbone interact. energy: -0.009 local terms energy: -102.019095 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -25.529 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: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -314.255027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.255027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.255027 (E_RNA) where: Base-Base interactions energy: -214.431 where: short stacking energy: -91.522 Base-Backbone interact. energy: -0.050 local terms energy: -99.774286 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -30.084 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -277.151389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.151389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.151389 (E_RNA) where: Base-Base interactions energy: -195.311 where: short stacking energy: -79.928 Base-Backbone interact. energy: -0.450 local terms energy: -81.389623 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -18.701 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: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -199.681191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.681191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.681191 (E_RNA) where: Base-Base interactions energy: -116.716 where: short stacking energy: -64.851 Base-Backbone interact. energy: -0.217 local terms energy: -82.748974 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -15.605 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: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -112.374679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.374679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.374679 (E_RNA) where: Base-Base interactions energy: -42.596 where: short stacking energy: -31.162 Base-Backbone interact. energy: 0.107 local terms energy: -69.885513 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: 2.033 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -118.157988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.157988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.157988 (E_RNA) where: Base-Base interactions energy: -50.452 where: short stacking energy: -47.745 Base-Backbone interact. energy: -0.094 local terms energy: -67.611285 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -8.119 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -105.178853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.178853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.178853 (E_RNA) where: Base-Base interactions energy: -45.390 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.115 local terms energy: -59.673577 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -0.547 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: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -348.678303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.678303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.678303 (E_RNA) where: Base-Base interactions energy: -226.917 where: short stacking energy: -101.435 Base-Backbone interact. energy: 1.283 local terms energy: -123.044102 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -33.481 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: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -313.881690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.881690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.881690 (E_RNA) where: Base-Base interactions energy: -208.941 where: short stacking energy: -93.438 Base-Backbone interact. energy: 0.171 local terms energy: -105.111544 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -24.903 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: 256 Temperature: 1.000000 Total energy: -318.744112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.744112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.744112 (E_RNA) where: Base-Base interactions energy: -220.720 where: short stacking energy: -99.940 Base-Backbone interact. energy: -0.087 local terms energy: -97.936505 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -25.421 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: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -313.643177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.643177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.643177 (E_RNA) where: Base-Base interactions energy: -215.867 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.248 local terms energy: -97.528128 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -26.507 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -279.157120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.157120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.157120 (E_RNA) where: Base-Base interactions energy: -180.230 where: short stacking energy: -98.462 Base-Backbone interact. energy: -0.645 local terms energy: -98.282193 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -26.995 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: 256 Temperature: 1.150000 Total energy: -290.078350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.078350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.078350 (E_RNA) where: Base-Base interactions energy: -202.770 where: short stacking energy: -85.690 Base-Backbone interact. energy: -0.057 local terms energy: -87.251721 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -29.226 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: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -200.040634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.040634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.040634 (E_RNA) where: Base-Base interactions energy: -110.757 where: short stacking energy: -52.999 Base-Backbone interact. energy: 0.092 local terms energy: -89.375640 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -12.269 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: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -129.549837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.549837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.549837 (E_RNA) where: Base-Base interactions energy: -57.070 where: short stacking energy: -51.583 Base-Backbone interact. energy: -0.172 local terms energy: -72.307181 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -9.899 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -117.974763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.974763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.974763 (E_RNA) where: Base-Base interactions energy: -36.142 where: short stacking energy: -33.706 Base-Backbone interact. energy: -0.195 local terms energy: -81.636879 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -9.760 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: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -103.813230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.813230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.813230 (E_RNA) where: Base-Base interactions energy: -46.774 where: short stacking energy: -40.766 Base-Backbone interact. energy: -0.052 local terms energy: -56.987628 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -4.260 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -352.538100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.538100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.538100 (E_RNA) where: Base-Base interactions energy: -232.904 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.079 local terms energy: -119.555119 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -32.309 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: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -344.395860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.395860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.395860 (E_RNA) where: Base-Base interactions energy: -231.107 where: short stacking energy: -103.748 Base-Backbone interact. energy: -0.583 local terms energy: -112.705660 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -31.434 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -311.969766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.969766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.969766 (E_RNA) where: Base-Base interactions energy: -205.843 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.022 local terms energy: -106.104535 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -25.948 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: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -294.127650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.127650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.127650 (E_RNA) where: Base-Base interactions energy: -196.530 where: short stacking energy: -91.363 Base-Backbone interact. energy: -0.544 local terms energy: -97.053149 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -24.979 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: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -289.851639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.851639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.851639 (E_RNA) where: Base-Base interactions energy: -187.588 where: short stacking energy: -92.718 Base-Backbone interact. energy: -0.612 local terms energy: -101.651978 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -27.526 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: 257 Temperature: 1.150000 Total energy: -284.276687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.276687 (E_RNA) where: Base-Base interactions energy: -193.707 where: short stacking energy: -89.776 Base-Backbone interact. energy: -0.549 local terms energy: -90.020391 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -20.283 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: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -202.937825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.937825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.937825 (E_RNA) where: Base-Base interactions energy: -119.701 where: short stacking energy: -62.538 Base-Backbone interact. energy: -0.654 local terms energy: -82.582711 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -13.384 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -125.344160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.344160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.344160 (E_RNA) where: Base-Base interactions energy: -49.549 where: short stacking energy: -47.052 Base-Backbone interact. energy: 0.013 local terms energy: -75.808527 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -6.061 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: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -120.509298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.509298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.509298 (E_RNA) where: Base-Base interactions energy: -56.630 where: short stacking energy: -24.133 Base-Backbone interact. energy: -0.470 local terms energy: -63.409309 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -0.223 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: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -113.928730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.928730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.928730 (E_RNA) where: Base-Base interactions energy: -56.257 where: short stacking energy: -46.983 Base-Backbone interact. energy: 0.831 local terms energy: -58.502158 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -2.365 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -341.995251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.995251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.995251 (E_RNA) where: Base-Base interactions energy: -236.796 where: short stacking energy: -101.785 Base-Backbone interact. energy: -0.481 local terms energy: -104.718743 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -31.306 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: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -337.465477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.465477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.465477 (E_RNA) where: Base-Base interactions energy: -224.689 where: short stacking energy: -101.828 Base-Backbone interact. energy: -0.034 local terms energy: -112.742226 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -30.864 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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -309.870486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.870486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.870486 (E_RNA) where: Base-Base interactions energy: -205.033 where: short stacking energy: -92.675 Base-Backbone interact. energy: -0.077 local terms energy: -104.760267 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -25.736 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -298.793051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.793051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.793051 (E_RNA) where: Base-Base interactions energy: -208.691 where: short stacking energy: -85.960 Base-Backbone interact. energy: -0.151 local terms energy: -89.951709 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -20.116 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: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -294.371095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.371095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.371095 (E_RNA) where: Base-Base interactions energy: -203.930 where: short stacking energy: -88.382 Base-Backbone interact. energy: 0.603 local terms energy: -91.044666 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -21.742 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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -283.853916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.853916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.853916 (E_RNA) where: Base-Base interactions energy: -193.381 where: short stacking energy: -88.218 Base-Backbone interact. energy: -0.311 local terms energy: -90.161849 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -20.932 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: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -210.150524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.150524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.150524 (E_RNA) where: Base-Base interactions energy: -134.222 where: short stacking energy: -64.876 Base-Backbone interact. energy: -1.232 local terms energy: -74.696870 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -9.835 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -121.845649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.845649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.845649 (E_RNA) where: Base-Base interactions energy: -62.761 where: short stacking energy: -54.378 Base-Backbone interact. energy: 0.147 local terms energy: -59.231116 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -10.276 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -109.745817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.745817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.745817 (E_RNA) where: Base-Base interactions energy: -37.277 where: short stacking energy: -37.169 Base-Backbone interact. energy: -0.239 local terms energy: -72.230462 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: 1.290 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -105.816870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.816870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.816870 (E_RNA) where: Base-Base interactions energy: -42.076 where: short stacking energy: -42.076 Base-Backbone interact. energy: -0.116 local terms energy: -63.624954 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -4.360 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -341.232041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.232041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.232041 (E_RNA) where: Base-Base interactions energy: -231.185 where: short stacking energy: -104.006 Base-Backbone interact. energy: -0.204 local terms energy: -109.843271 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -31.088 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: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -342.199556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.199556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.199556 (E_RNA) where: Base-Base interactions energy: -229.259 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.594 local terms energy: -112.346419 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -30.679 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: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -311.383749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.383749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.383749 (E_RNA) where: Base-Base interactions energy: -207.136 where: short stacking energy: -97.380 Base-Backbone interact. energy: -0.068 local terms energy: -104.180409 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -26.521 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: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -304.395631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.395631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.395631 (E_RNA) where: Base-Base interactions energy: -207.909 where: short stacking energy: -95.755 Base-Backbone interact. energy: -0.200 local terms energy: -96.286150 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -25.463 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -291.188088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.188088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.188088 (E_RNA) where: Base-Base interactions energy: -191.062 where: short stacking energy: -90.262 Base-Backbone interact. energy: -0.156 local terms energy: -99.969617 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -25.955 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -286.628575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.628575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.628575 (E_RNA) where: Base-Base interactions energy: -192.729 where: short stacking energy: -86.946 Base-Backbone interact. energy: -0.791 local terms energy: -93.109264 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -24.606 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: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -202.003363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.003363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.003363 (E_RNA) where: Base-Base interactions energy: -114.711 where: short stacking energy: -64.648 Base-Backbone interact. energy: -0.026 local terms energy: -87.266071 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -16.197 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: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -118.934024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.934024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.934024 (E_RNA) where: Base-Base interactions energy: -56.267 where: short stacking energy: -36.506 Base-Backbone interact. energy: -0.383 local terms energy: -62.284564 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: 0.753 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: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -124.166090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.166090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.166090 (E_RNA) where: Base-Base interactions energy: -51.123 where: short stacking energy: -35.325 Base-Backbone interact. energy: -1.626 local terms energy: -71.416619 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -5.820 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -101.221353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.221353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.221353 (E_RNA) where: Base-Base interactions energy: -42.203 where: short stacking energy: -35.622 Base-Backbone interact. energy: -0.472 local terms energy: -58.546506 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -0.641 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -350.175889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.175889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.175889 (E_RNA) where: Base-Base interactions energy: -236.650 where: short stacking energy: -110.784 Base-Backbone interact. energy: -0.119 local terms energy: -113.406526 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -31.274 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: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -326.725687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.725687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.725687 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -104.691 Base-Backbone interact. energy: -0.953 local terms energy: -108.349181 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -29.493 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: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -307.520507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.520507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.520507 (E_RNA) where: Base-Base interactions energy: -210.954 where: short stacking energy: -88.449 Base-Backbone interact. energy: -0.187 local terms energy: -96.379959 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -22.472 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: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -298.702461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.702461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.702461 (E_RNA) where: Base-Base interactions energy: -187.496 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.419 local terms energy: -110.787273 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -26.379 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -287.968996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.968996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.968996 (E_RNA) where: Base-Base interactions energy: -196.116 where: short stacking energy: -91.690 Base-Backbone interact. energy: -0.041 local terms energy: -91.812405 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -27.974 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -288.308540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.308540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.308540 (E_RNA) where: Base-Base interactions energy: -193.216 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.812 local terms energy: -94.280990 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -24.016 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -206.863490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.863490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.863490 (E_RNA) where: Base-Base interactions energy: -111.373 where: short stacking energy: -75.195 Base-Backbone interact. energy: -0.017 local terms energy: -95.473535 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -20.321 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: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -132.004098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.004098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.004098 (E_RNA) where: Base-Base interactions energy: -59.885 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.343 local terms energy: -71.775898 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -4.825 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -107.306083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.306083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.306083 (E_RNA) where: Base-Base interactions energy: -45.784 where: short stacking energy: -43.748 Base-Backbone interact. energy: 0.041 local terms energy: -61.563079 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: 1.370 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -105.918620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.918620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.918620 (E_RNA) where: Base-Base interactions energy: -46.068 where: short stacking energy: -34.087 Base-Backbone interact. energy: 0.210 local terms energy: -60.060972 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -1.759 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -342.705434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.705434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.705434 (E_RNA) where: Base-Base interactions energy: -234.744 where: short stacking energy: -107.521 Base-Backbone interact. energy: -0.007 local terms energy: -107.954375 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -33.083 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: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -332.539176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.539176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.539176 (E_RNA) where: Base-Base interactions energy: -238.283 where: short stacking energy: -99.732 Base-Backbone interact. energy: -0.537 local terms energy: -93.719056 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -28.753 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: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -317.387833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.387833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.387833 (E_RNA) where: Base-Base interactions energy: -217.137 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.684 local terms energy: -99.566572 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -24.077 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: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -308.633575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.633575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.633575 (E_RNA) where: Base-Base interactions energy: -201.709 where: short stacking energy: -104.529 Base-Backbone interact. energy: -0.047 local terms energy: -106.877074 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -30.061 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -288.628582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.628582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.628582 (E_RNA) where: Base-Base interactions energy: -187.907 where: short stacking energy: -95.807 Base-Backbone interact. energy: -0.305 local terms energy: -100.417448 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -24.898 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -275.537988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.537988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.537988 (E_RNA) where: Base-Base interactions energy: -175.125 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.819 local terms energy: -99.594222 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -25.319 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -195.598894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.598894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.598894 (E_RNA) where: Base-Base interactions energy: -112.994 where: short stacking energy: -69.623 Base-Backbone interact. energy: -0.756 local terms energy: -81.848714 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -16.954 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: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -127.208728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.208728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.208728 (E_RNA) where: Base-Base interactions energy: -48.300 where: short stacking energy: -44.728 Base-Backbone interact. energy: -0.134 local terms energy: -78.774062 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -9.476 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -118.578202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.578202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.578202 (E_RNA) where: Base-Base interactions energy: -42.045 where: short stacking energy: -34.181 Base-Backbone interact. energy: -0.208 local terms energy: -76.325658 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -8.640 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -115.169457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.169457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.169457 (E_RNA) where: Base-Base interactions energy: -44.792 where: short stacking energy: -40.742 Base-Backbone interact. energy: 0.452 local terms energy: -70.829313 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -2.644 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -336.604176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.604176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.604176 (E_RNA) where: Base-Base interactions energy: -231.640 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.909 local terms energy: -104.054727 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -29.453 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: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -340.698347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.698347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.698347 (E_RNA) where: Base-Base interactions energy: -235.673 where: short stacking energy: -109.252 Base-Backbone interact. energy: -0.589 local terms energy: -104.436674 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -29.111 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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -308.031746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.031746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.031746 (E_RNA) where: Base-Base interactions energy: -201.948 where: short stacking energy: -91.876 Base-Backbone interact. energy: -0.603 local terms energy: -105.481242 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -23.660 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: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -294.883381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.883381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.883381 (E_RNA) where: Base-Base interactions energy: -199.557 where: short stacking energy: -84.086 Base-Backbone interact. energy: 0.526 local terms energy: -95.853277 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -23.300 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: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -275.350189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.350189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.350189 (E_RNA) where: Base-Base interactions energy: -181.092 where: short stacking energy: -82.468 Base-Backbone interact. energy: -0.587 local terms energy: -93.671215 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -20.943 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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -278.697813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.697813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.697813 (E_RNA) where: Base-Base interactions energy: -177.776 where: short stacking energy: -85.349 Base-Backbone interact. energy: -0.737 local terms energy: -100.184378 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -25.230 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -204.092150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.092150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.092150 (E_RNA) where: Base-Base interactions energy: -113.927 where: short stacking energy: -68.281 Base-Backbone interact. energy: -0.096 local terms energy: -90.068980 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -15.681 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: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -124.372933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.372933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.372933 (E_RNA) where: Base-Base interactions energy: -45.900 where: short stacking energy: -39.402 Base-Backbone interact. energy: 0.011 local terms energy: -78.483338 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -8.471 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -109.332477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.332477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.332477 (E_RNA) where: Base-Base interactions energy: -36.667 where: short stacking energy: -36.667 Base-Backbone interact. energy: -0.980 local terms energy: -71.685301 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -4.334 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -96.464153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.464153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.464153 (E_RNA) where: Base-Base interactions energy: -29.040 where: short stacking energy: -29.040 Base-Backbone interact. energy: -0.238 local terms energy: -67.186405 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -8.718 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -342.947916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.947916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.947916 (E_RNA) where: Base-Base interactions energy: -231.309 where: short stacking energy: -106.219 Base-Backbone interact. energy: -0.115 local terms energy: -111.523018 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -32.289 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: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -340.681810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.681810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.681810 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.556 local terms energy: -106.096473 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -29.614 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: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -315.815056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.815056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.815056 (E_RNA) where: Base-Base interactions energy: -207.950 where: short stacking energy: -102.063 Base-Backbone interact. energy: -0.110 local terms energy: -107.755043 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -31.229 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -283.461688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.461688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.461688 (E_RNA) where: Base-Base interactions energy: -195.190 where: short stacking energy: -68.180 Base-Backbone interact. energy: -0.031 local terms energy: -88.241049 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -18.275 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: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -286.760976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.760976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.760976 (E_RNA) where: Base-Base interactions energy: -196.595 where: short stacking energy: -73.779 Base-Backbone interact. energy: -0.347 local terms energy: -89.818164 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -14.054 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -288.953888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.953888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.953888 (E_RNA) where: Base-Base interactions energy: -184.909 where: short stacking energy: -79.854 Base-Backbone interact. energy: -0.136 local terms energy: -103.909202 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -25.850 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: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -201.867653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.867653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.867653 (E_RNA) where: Base-Base interactions energy: -128.485 where: short stacking energy: -67.717 Base-Backbone interact. energy: -0.215 local terms energy: -73.168096 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -16.715 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: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -116.448419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.448419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.448419 (E_RNA) where: Base-Base interactions energy: -60.266 where: short stacking energy: -44.348 Base-Backbone interact. energy: -0.544 local terms energy: -55.638427 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -0.411 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: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -102.871421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.871421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.871421 (E_RNA) where: Base-Base interactions energy: -40.038 where: short stacking energy: -32.757 Base-Backbone interact. energy: -0.421 local terms energy: -62.412635 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: 1.903 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: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -101.486011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.486011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.486011 (E_RNA) where: Base-Base interactions energy: -40.716 where: short stacking energy: -31.749 Base-Backbone interact. energy: -0.434 local terms energy: -60.336219 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -0.206 tors. eta vs tors. theta energy: 0.497 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: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -341.858531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.858531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.858531 (E_RNA) where: Base-Base interactions energy: -231.698 where: short stacking energy: -103.575 Base-Backbone interact. energy: -0.579 local terms energy: -109.581621 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -29.214 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: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -336.475144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.475144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.475144 (E_RNA) where: Base-Base interactions energy: -228.031 where: short stacking energy: -101.087 Base-Backbone interact. energy: -0.517 local terms energy: -107.927776 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -28.228 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: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -312.914414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.914414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.914414 (E_RNA) where: Base-Base interactions energy: -212.324 where: short stacking energy: -91.825 Base-Backbone interact. energy: 0.192 local terms energy: -100.782263 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -27.551 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: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -301.721028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.721028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.721028 (E_RNA) where: Base-Base interactions energy: -201.673 where: short stacking energy: -102.046 Base-Backbone interact. energy: -0.281 local terms energy: -99.767112 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -28.842 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -293.941131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.941131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.941131 (E_RNA) where: Base-Base interactions energy: -194.180 where: short stacking energy: -84.487 Base-Backbone interact. energy: -0.011 local terms energy: -99.749968 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -21.981 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: 264 Temperature: 1.150000 Total energy: -263.632532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.632532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.632532 (E_RNA) where: Base-Base interactions energy: -178.319 where: short stacking energy: -74.979 Base-Backbone interact. energy: -0.271 local terms energy: -85.043357 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -16.128 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -197.418146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.418146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.418146 (E_RNA) where: Base-Base interactions energy: -114.175 where: short stacking energy: -63.237 Base-Backbone interact. energy: 0.012 local terms energy: -83.254876 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -14.074 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -141.174845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.174845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.174845 (E_RNA) where: Base-Base interactions energy: -79.817 where: short stacking energy: -51.010 Base-Backbone interact. energy: 0.623 local terms energy: -61.980922 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -2.451 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -110.698685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.698685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.698685 (E_RNA) where: Base-Base interactions energy: -38.254 where: short stacking energy: -30.987 Base-Backbone interact. energy: 0.732 local terms energy: -73.177366 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -4.011 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: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -108.915632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.915632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.915632 (E_RNA) where: Base-Base interactions energy: -47.682 where: short stacking energy: -46.594 Base-Backbone interact. energy: -0.293 local terms energy: -60.940041 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -5.244 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -353.122697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.122697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.122697 (E_RNA) where: Base-Base interactions energy: -233.927 where: short stacking energy: -109.226 Base-Backbone interact. energy: -0.744 local terms energy: -118.452481 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -33.480 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -318.226690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.226690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.226690 (E_RNA) where: Base-Base interactions energy: -210.443 where: short stacking energy: -95.094 Base-Backbone interact. energy: -0.256 local terms energy: -107.527996 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -28.906 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: 265 Temperature: 1.000000 Total energy: -338.584221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.584221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.584221 (E_RNA) where: Base-Base interactions energy: -237.646 where: short stacking energy: -101.697 Base-Backbone interact. energy: -0.023 local terms energy: -100.914952 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -29.835 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: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -293.116905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.116905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.116905 (E_RNA) where: Base-Base interactions energy: -191.316 where: short stacking energy: -82.781 Base-Backbone interact. energy: -0.205 local terms energy: -101.596382 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -25.010 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: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -300.233840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.233840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.233840 (E_RNA) where: Base-Base interactions energy: -213.943 where: short stacking energy: -89.511 Base-Backbone interact. energy: -0.426 local terms energy: -85.863872 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -17.203 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: 265 Temperature: 1.150000 Total energy: -271.341547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.341547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.341547 (E_RNA) where: Base-Base interactions energy: -170.706 where: short stacking energy: -88.506 Base-Backbone interact. energy: -0.006 local terms energy: -100.629744 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -25.148 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: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -208.561905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.561905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.561905 (E_RNA) where: Base-Base interactions energy: -122.928 where: short stacking energy: -67.166 Base-Backbone interact. energy: -0.092 local terms energy: -85.542062 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -14.554 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -114.968024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.968024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.968024 (E_RNA) where: Base-Base interactions energy: -51.994 where: short stacking energy: -39.366 Base-Backbone interact. energy: -0.893 local terms energy: -62.080719 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -2.332 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -147.806036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.806036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.806036 (E_RNA) where: Base-Base interactions energy: -80.684 where: short stacking energy: -53.485 Base-Backbone interact. energy: 1.298 local terms energy: -68.419667 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -9.315 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: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -102.627164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.627164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.627164 (E_RNA) where: Base-Base interactions energy: -44.161 where: short stacking energy: -35.888 Base-Backbone interact. energy: -0.835 local terms energy: -57.631092 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -4.342 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: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -351.525113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.525113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.525113 (E_RNA) where: Base-Base interactions energy: -236.775 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.046 local terms energy: -114.703675 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -32.742 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -327.131272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.131272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.131272 (E_RNA) where: Base-Base interactions energy: -230.521 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.010 local terms energy: -96.600407 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -25.512 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: 266 Temperature: 1.000000 Total energy: -305.200276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.200276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.200276 (E_RNA) where: Base-Base interactions energy: -205.634 where: short stacking energy: -87.747 Base-Backbone interact. energy: -0.106 local terms energy: -99.459769 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -22.880 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -304.101644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.101644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.101644 (E_RNA) where: Base-Base interactions energy: -192.726 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.058 local terms energy: -111.317892 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -28.140 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -304.599405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.599405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.599405 (E_RNA) where: Base-Base interactions energy: -202.685 where: short stacking energy: -85.389 Base-Backbone interact. energy: -0.326 local terms energy: -101.588774 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -24.683 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: 266 Temperature: 1.150000 Total energy: -279.744514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.744514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.744514 (E_RNA) where: Base-Base interactions energy: -200.797 where: short stacking energy: -83.247 Base-Backbone interact. energy: -0.048 local terms energy: -78.899412 where: bonds (distance) C4'-P energy: -9.301 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -18.431 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: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -199.089143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.089143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.089143 (E_RNA) where: Base-Base interactions energy: -117.438 where: short stacking energy: -66.071 Base-Backbone interact. energy: -0.618 local terms energy: -81.033226 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -14.764 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: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -121.139666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.139666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.139666 (E_RNA) where: Base-Base interactions energy: -51.756 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.206 local terms energy: -69.178245 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -0.919 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: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -99.475361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.475361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.475361 (E_RNA) where: Base-Base interactions energy: -37.662 where: short stacking energy: -37.320 Base-Backbone interact. energy: 0.784 local terms energy: -62.596666 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -1.036 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -99.789320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.789320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.789320 (E_RNA) where: Base-Base interactions energy: -29.581 where: short stacking energy: -24.618 Base-Backbone interact. energy: -0.406 local terms energy: -69.802272 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -3.688 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -351.367202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.367202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.367202 (E_RNA) where: Base-Base interactions energy: -241.290 where: short stacking energy: -101.879 Base-Backbone interact. energy: -0.121 local terms energy: -109.956511 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -29.172 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: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -315.470111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.470111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.470111 (E_RNA) where: Base-Base interactions energy: -217.006 where: short stacking energy: -103.660 Base-Backbone interact. energy: 0.312 local terms energy: -98.776639 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -25.179 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: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -321.113682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.113682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.113682 (E_RNA) where: Base-Base interactions energy: -223.876 where: short stacking energy: -95.075 Base-Backbone interact. energy: -0.001 local terms energy: -97.236330 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -25.708 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: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -307.182341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.182341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.182341 (E_RNA) where: Base-Base interactions energy: -208.341 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.160 local terms energy: -98.681173 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -21.864 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -291.503583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.503583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.503583 (E_RNA) where: Base-Base interactions energy: -190.300 where: short stacking energy: -91.620 Base-Backbone interact. energy: -0.218 local terms energy: -100.985680 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -25.614 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: 267 Temperature: 1.150000 Total energy: -270.133805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.133805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.133805 (E_RNA) where: Base-Base interactions energy: -181.764 where: short stacking energy: -83.915 Base-Backbone interact. energy: -0.083 local terms energy: -88.287226 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -20.227 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: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -197.199701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.199701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.199701 (E_RNA) where: Base-Base interactions energy: -118.396 where: short stacking energy: -71.925 Base-Backbone interact. energy: 0.172 local terms energy: -78.976071 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -10.938 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -126.036636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.036636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.036636 (E_RNA) where: Base-Base interactions energy: -56.476 where: short stacking energy: -46.132 Base-Backbone interact. energy: -0.447 local terms energy: -69.112924 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -0.900 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: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -135.686451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.686451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.686451 (E_RNA) where: Base-Base interactions energy: -68.834 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.185 local terms energy: -66.667675 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -6.171 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -108.197000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.197000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.197000 (E_RNA) where: Base-Base interactions energy: -45.303 where: short stacking energy: -43.398 Base-Backbone interact. energy: 0.001 local terms energy: -62.895038 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -1.341 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -348.234469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.234469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.234469 (E_RNA) where: Base-Base interactions energy: -231.025 where: short stacking energy: -108.190 Base-Backbone interact. energy: -0.267 local terms energy: -116.942404 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -31.619 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: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -325.160243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.160243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.160243 (E_RNA) where: Base-Base interactions energy: -217.375 where: short stacking energy: -99.997 Base-Backbone interact. energy: -0.016 local terms energy: -107.769485 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -28.258 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: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -311.261208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.261208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.261208 (E_RNA) where: Base-Base interactions energy: -221.134 where: short stacking energy: -100.009 Base-Backbone interact. energy: -0.006 local terms energy: -90.121406 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -26.500 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: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -311.638783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.638783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.638783 (E_RNA) where: Base-Base interactions energy: -210.914 where: short stacking energy: -92.106 Base-Backbone interact. energy: -0.270 local terms energy: -100.454295 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -28.098 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: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -275.861591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.861591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.861591 (E_RNA) where: Base-Base interactions energy: -176.934 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.385 local terms energy: -98.542797 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -24.001 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: 268 Temperature: 1.150000 Total energy: -293.719537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.719537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.719537 (E_RNA) where: Base-Base interactions energy: -206.809 where: short stacking energy: -93.454 Base-Backbone interact. energy: -0.007 local terms energy: -86.903505 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -22.447 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: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -194.128141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.128141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.128141 (E_RNA) where: Base-Base interactions energy: -111.250 where: short stacking energy: -65.361 Base-Backbone interact. energy: -0.738 local terms energy: -82.139900 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -13.136 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: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -119.831729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.831729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.831729 (E_RNA) where: Base-Base interactions energy: -57.958 where: short stacking energy: -48.549 Base-Backbone interact. energy: -0.586 local terms energy: -61.287976 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -5.376 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: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -129.944238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.944238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.944238 (E_RNA) where: Base-Base interactions energy: -57.899 where: short stacking energy: -45.749 Base-Backbone interact. energy: 0.368 local terms energy: -72.413384 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -6.578 tors. eta vs tors. theta energy: -4.634 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -93.367653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.367653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.367653 (E_RNA) where: Base-Base interactions energy: -33.900 where: short stacking energy: -31.351 Base-Backbone interact. energy: -0.164 local terms energy: -59.304082 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -8.667 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: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -347.052147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.052147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.052147 (E_RNA) where: Base-Base interactions energy: -229.693 where: short stacking energy: -111.793 Base-Backbone interact. energy: -0.036 local terms energy: -117.323818 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -33.340 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: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -331.964191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.964191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.964191 (E_RNA) where: Base-Base interactions energy: -230.930 where: short stacking energy: -93.779 Base-Backbone interact. energy: -0.019 local terms energy: -101.014791 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -29.592 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -300.445826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.445826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.445826 (E_RNA) where: Base-Base interactions energy: -191.139 where: short stacking energy: -97.945 Base-Backbone interact. energy: -0.090 local terms energy: -109.216658 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -27.028 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: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -302.711067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.711067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.711067 (E_RNA) where: Base-Base interactions energy: -205.723 where: short stacking energy: -90.338 Base-Backbone interact. energy: -0.984 local terms energy: -96.003534 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -22.901 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: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -278.807222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.807222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.807222 (E_RNA) where: Base-Base interactions energy: -183.023 where: short stacking energy: -89.901 Base-Backbone interact. energy: 1.409 local terms energy: -97.192454 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -23.980 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: 269 Temperature: 1.150000 Total energy: -279.421801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.421801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.421801 (E_RNA) where: Base-Base interactions energy: -190.325 where: short stacking energy: -88.404 Base-Backbone interact. energy: 1.156 local terms energy: -90.253199 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -22.645 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: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -202.014008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.014008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.014008 (E_RNA) where: Base-Base interactions energy: -124.756 where: short stacking energy: -70.042 Base-Backbone interact. energy: -0.556 local terms energy: -76.702134 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -2.170 tors. eta vs tors. theta energy: -11.770 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: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -133.132979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.132979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.132979 (E_RNA) where: Base-Base interactions energy: -59.000 where: short stacking energy: -45.300 Base-Backbone interact. energy: -1.631 local terms energy: -72.502434 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -1.953 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -110.667788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.667788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.667788 (E_RNA) where: Base-Base interactions energy: -49.063 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.157 local terms energy: -61.447343 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -4.480 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -100.403046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.403046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.403046 (E_RNA) where: Base-Base interactions energy: -35.152 where: short stacking energy: -27.640 Base-Backbone interact. energy: 1.342 local terms energy: -66.592814 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -1.403 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: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -348.038069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.038069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.038069 (E_RNA) where: Base-Base interactions energy: -242.585 where: short stacking energy: -116.969 Base-Backbone interact. energy: -1.544 local terms energy: -103.909249 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -32.653 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: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -327.853027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.853027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.853027 (E_RNA) where: Base-Base interactions energy: -229.945 where: short stacking energy: -104.144 Base-Backbone interact. energy: -0.011 local terms energy: -97.896470 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -27.275 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -314.691209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.691209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.691209 (E_RNA) where: Base-Base interactions energy: -221.010 where: short stacking energy: -96.129 Base-Backbone interact. energy: -0.201 local terms energy: -93.480328 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -25.734 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -301.013807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.013807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.013807 (E_RNA) where: Base-Base interactions energy: -197.635 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.316 local terms energy: -103.063021 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -27.315 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -291.405026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.405026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.405026 (E_RNA) where: Base-Base interactions energy: -187.801 where: short stacking energy: -85.651 Base-Backbone interact. energy: -0.244 local terms energy: -103.360391 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -25.271 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: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -260.400738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.400738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.400738 (E_RNA) where: Base-Base interactions energy: -163.212 where: short stacking energy: -76.304 Base-Backbone interact. energy: -0.297 local terms energy: -96.891584 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -21.946 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: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -190.793059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.793059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.793059 (E_RNA) where: Base-Base interactions energy: -117.612 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.005 local terms energy: -73.176595 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -13.851 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: 8, replica: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -185.062041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.062041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.062041 (E_RNA) where: Base-Base interactions energy: -106.820 where: short stacking energy: -53.280 Base-Backbone interact. energy: -0.152 local terms energy: -78.090622 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -13.284 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: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -115.461179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.461179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.461179 (E_RNA) where: Base-Base interactions energy: -46.592 where: short stacking energy: -40.195 Base-Backbone interact. energy: -0.662 local terms energy: -68.207824 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -4.421 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: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -110.439859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.439859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.439859 (E_RNA) where: Base-Base interactions energy: -43.925 where: short stacking energy: -43.054 Base-Backbone interact. energy: -0.420 local terms energy: -66.094666 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: 1.129 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: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -347.578776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.578776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.578776 (E_RNA) where: Base-Base interactions energy: -233.975 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.284 local terms energy: -113.319465 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -31.573 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: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -310.769871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.769871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.769871 (E_RNA) where: Base-Base interactions energy: -207.796 where: short stacking energy: -92.944 Base-Backbone interact. energy: -0.380 local terms energy: -102.593331 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -22.056 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: 271 Temperature: 1.000000 Total energy: -334.996693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.996693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.996693 (E_RNA) where: Base-Base interactions energy: -227.035 where: short stacking energy: -102.093 Base-Backbone interact. energy: -0.017 local terms energy: -107.943857 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -28.843 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: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -305.223133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.223133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.223133 (E_RNA) where: Base-Base interactions energy: -205.427 where: short stacking energy: -100.627 Base-Backbone interact. energy: -0.790 local terms energy: -99.006105 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -28.230 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: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -304.380857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.380857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.380857 (E_RNA) where: Base-Base interactions energy: -200.847 where: short stacking energy: -96.453 Base-Backbone interact. energy: -0.004 local terms energy: -103.529086 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -27.346 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -261.324900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.324900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.324900 (E_RNA) where: Base-Base interactions energy: -170.476 where: short stacking energy: -83.872 Base-Backbone interact. energy: -0.218 local terms energy: -90.630305 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -21.011 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: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -215.631528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.631528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.631528 (E_RNA) where: Base-Base interactions energy: -144.030 where: short stacking energy: -59.945 Base-Backbone interact. energy: 1.606 local terms energy: -73.207136 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -7.917 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: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -193.618671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.618671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.618671 (E_RNA) where: Base-Base interactions energy: -101.985 where: short stacking energy: -56.450 Base-Backbone interact. energy: -0.482 local terms energy: -91.151761 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -12.150 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: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -100.253973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.253973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.253973 (E_RNA) where: Base-Base interactions energy: -27.532 where: short stacking energy: -27.532 Base-Backbone interact. energy: -0.397 local terms energy: -72.325307 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -5.248 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: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -111.039045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.039045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.039045 (E_RNA) where: Base-Base interactions energy: -34.435 where: short stacking energy: -33.554 Base-Backbone interact. energy: 0.132 local terms energy: -76.736114 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -4.610 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: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -353.366591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.366591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.366591 (E_RNA) where: Base-Base interactions energy: -246.677 where: short stacking energy: -107.009 Base-Backbone interact. energy: -0.015 local terms energy: -106.674097 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -32.156 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: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -311.224202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.224202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.224202 (E_RNA) where: Base-Base interactions energy: -220.215 where: short stacking energy: -97.740 Base-Backbone interact. energy: -0.266 local terms energy: -90.743266 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -20.241 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -326.913503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.913503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.913503 (E_RNA) where: Base-Base interactions energy: -214.047 where: short stacking energy: -100.206 Base-Backbone interact. energy: 0.561 local terms energy: -113.427721 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -32.041 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: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -326.208576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.208576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.208576 (E_RNA) where: Base-Base interactions energy: -223.873 where: short stacking energy: -104.974 Base-Backbone interact. energy: -0.228 local terms energy: -102.107235 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -29.347 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: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -293.436194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.436194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.436194 (E_RNA) where: Base-Base interactions energy: -194.707 where: short stacking energy: -83.501 Base-Backbone interact. energy: 0.135 local terms energy: -98.864344 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -25.890 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: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -248.507639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.507639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.507639 (E_RNA) where: Base-Base interactions energy: -160.945 where: short stacking energy: -76.775 Base-Backbone interact. energy: -0.047 local terms energy: -87.514985 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -16.869 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: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -194.554599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.554599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.554599 (E_RNA) where: Base-Base interactions energy: -115.438 where: short stacking energy: -64.788 Base-Backbone interact. energy: -0.857 local terms energy: -78.259318 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -16.131 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -184.948239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.948239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.948239 (E_RNA) where: Base-Base interactions energy: -111.770 where: short stacking energy: -69.580 Base-Backbone interact. energy: -0.304 local terms energy: -72.873940 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -14.937 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: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -112.091786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.091786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.091786 (E_RNA) where: Base-Base interactions energy: -42.746 where: short stacking energy: -29.464 Base-Backbone interact. energy: -0.157 local terms energy: -69.188789 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: 0.464 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: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -103.899299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.899299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.899299 (E_RNA) where: Base-Base interactions energy: -38.854 where: short stacking energy: -28.530 Base-Backbone interact. energy: -0.274 local terms energy: -64.770831 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -0.798 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -361.376952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.376952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.376952 (E_RNA) where: Base-Base interactions energy: -250.647 where: short stacking energy: -109.933 Base-Backbone interact. energy: -0.018 local terms energy: -110.711382 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -31.385 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -308.679988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.679988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.679988 (E_RNA) where: Base-Base interactions energy: -215.388 where: short stacking energy: -92.558 Base-Backbone interact. energy: -0.009 local terms energy: -93.282441 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -20.858 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -321.258594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.258594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.258594 (E_RNA) where: Base-Base interactions energy: -222.158 where: short stacking energy: -92.638 Base-Backbone interact. energy: -0.937 local terms energy: -98.162971 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -24.635 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -328.694646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.694646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.694646 (E_RNA) where: Base-Base interactions energy: -222.848 where: short stacking energy: -101.144 Base-Backbone interact. energy: -0.112 local terms energy: -105.734484 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -27.756 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: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -280.798431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.798431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.798431 (E_RNA) where: Base-Base interactions energy: -187.756 where: short stacking energy: -94.975 Base-Backbone interact. energy: 0.422 local terms energy: -93.464485 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -20.061 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -281.039854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.039854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.039854 (E_RNA) where: Base-Base interactions energy: -175.242 where: short stacking energy: -91.864 Base-Backbone interact. energy: 0.274 local terms energy: -106.072287 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -26.317 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: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -186.808979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.808979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.808979 (E_RNA) where: Base-Base interactions energy: -105.844 where: short stacking energy: -61.281 Base-Backbone interact. energy: -0.923 local terms energy: -80.041385 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -14.936 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -196.425387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.425387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.425387 (E_RNA) where: Base-Base interactions energy: -113.371 where: short stacking energy: -58.546 Base-Backbone interact. energy: -0.206 local terms energy: -82.848617 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -11.805 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -115.239297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.239297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.239297 (E_RNA) where: Base-Base interactions energy: -44.701 where: short stacking energy: -44.002 Base-Backbone interact. energy: 0.830 local terms energy: -71.368379 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -6.253 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -108.656501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.656501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.656501 (E_RNA) where: Base-Base interactions energy: -43.195 where: short stacking energy: -28.783 Base-Backbone interact. energy: 0.562 local terms energy: -66.024193 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -5.070 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -350.214264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.214264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.214264 (E_RNA) where: Base-Base interactions energy: -235.135 where: short stacking energy: -108.410 Base-Backbone interact. energy: -0.152 local terms energy: -114.927015 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -30.498 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: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -320.818568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.818568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.818568 (E_RNA) where: Base-Base interactions energy: -221.144 where: short stacking energy: -98.473 Base-Backbone interact. energy: -0.544 local terms energy: -99.130747 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -26.426 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: 274 Temperature: 1.000000 Total energy: -328.834394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.834394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.834394 (E_RNA) where: Base-Base interactions energy: -224.980 where: short stacking energy: -102.000 Base-Backbone interact. energy: -0.074 local terms energy: -103.780346 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -29.741 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -305.917864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.917864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.917864 (E_RNA) where: Base-Base interactions energy: -216.889 where: short stacking energy: -93.281 Base-Backbone interact. energy: -0.108 local terms energy: -88.920392 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -21.730 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -259.008021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.008021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.008021 (E_RNA) where: Base-Base interactions energy: -166.008 where: short stacking energy: -83.307 Base-Backbone interact. energy: -0.162 local terms energy: -92.837679 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -22.531 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -269.783836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.783836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.783836 (E_RNA) where: Base-Base interactions energy: -174.697 where: short stacking energy: -82.321 Base-Backbone interact. energy: -0.652 local terms energy: -94.434251 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -18.552 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: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -198.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.213907 (E_RNA) where: Base-Base interactions energy: -119.762 where: short stacking energy: -65.983 Base-Backbone interact. energy: -0.286 local terms energy: -78.166645 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -19.971 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: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -172.052532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.052532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.052532 (E_RNA) where: Base-Base interactions energy: -103.205 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.138 local terms energy: -68.710027 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -5.288 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -143.878715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.878715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.878715 (E_RNA) where: Base-Base interactions energy: -68.406 where: short stacking energy: -42.658 Base-Backbone interact. energy: 0.719 local terms energy: -76.192538 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -8.205 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -102.876693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.876693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.876693 (E_RNA) where: Base-Base interactions energy: -44.780 where: short stacking energy: -37.630 Base-Backbone interact. energy: -0.378 local terms energy: -57.719402 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -1.530 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -347.262549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.262549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.262549 (E_RNA) where: Base-Base interactions energy: -232.349 where: short stacking energy: -97.276 Base-Backbone interact. energy: -0.071 local terms energy: -114.843053 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -31.773 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -334.957281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.957281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.957281 (E_RNA) where: Base-Base interactions energy: -224.701 where: short stacking energy: -101.485 Base-Backbone interact. energy: -0.396 local terms energy: -109.860668 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -29.746 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: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -308.164853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.164853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.164853 (E_RNA) where: Base-Base interactions energy: -210.356 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.698 local terms energy: -97.111126 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -24.201 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: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -297.534745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.534745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.534745 (E_RNA) where: Base-Base interactions energy: -194.358 where: short stacking energy: -92.331 Base-Backbone interact. energy: -0.690 local terms energy: -102.486460 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -28.484 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: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -263.709777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.709777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.709777 (E_RNA) where: Base-Base interactions energy: -168.250 where: short stacking energy: -85.949 Base-Backbone interact. energy: -0.223 local terms energy: -95.237186 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -19.159 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -270.307882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.307882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.307882 (E_RNA) where: Base-Base interactions energy: -179.687 where: short stacking energy: -87.149 Base-Backbone interact. energy: 0.551 local terms energy: -91.171199 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -21.641 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -204.236753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.236753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.236753 (E_RNA) where: Base-Base interactions energy: -117.795 where: short stacking energy: -65.122 Base-Backbone interact. energy: -0.969 local terms energy: -85.472710 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -14.072 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -134.310063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.310063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.310063 (E_RNA) where: Base-Base interactions energy: -57.808 where: short stacking energy: -33.421 Base-Backbone interact. energy: -1.192 local terms energy: -75.309550 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -4.030 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -106.114028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.114028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.114028 (E_RNA) where: Base-Base interactions energy: -41.226 where: short stacking energy: -39.711 Base-Backbone interact. energy: -0.378 local terms energy: -64.510496 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: 0.566 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: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -106.507152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.507152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.507152 (E_RNA) where: Base-Base interactions energy: -50.890 where: short stacking energy: -49.918 Base-Backbone interact. energy: -0.178 local terms energy: -55.438842 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -3.974 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: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -350.464975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.464975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.464975 (E_RNA) where: Base-Base interactions energy: -234.735 where: short stacking energy: -103.770 Base-Backbone interact. energy: -0.339 local terms energy: -115.391025 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -33.637 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: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -339.159198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.159198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.159198 (E_RNA) where: Base-Base interactions energy: -229.906 where: short stacking energy: -95.590 Base-Backbone interact. energy: -0.008 local terms energy: -109.244423 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -29.243 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -307.303040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.303040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.303040 (E_RNA) where: Base-Base interactions energy: -210.075 where: short stacking energy: -92.268 Base-Backbone interact. energy: -0.231 local terms energy: -96.996840 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -24.439 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -280.755605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.755605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.755605 (E_RNA) where: Base-Base interactions energy: -188.661 where: short stacking energy: -78.140 Base-Backbone interact. energy: -1.389 local terms energy: -90.705691 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -24.065 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -271.710755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.710755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.710755 (E_RNA) where: Base-Base interactions energy: -175.102 where: short stacking energy: -77.471 Base-Backbone interact. energy: -0.917 local terms energy: -95.691999 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -17.316 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -260.328840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.328840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.328840 (E_RNA) where: Base-Base interactions energy: -174.797 where: short stacking energy: -76.368 Base-Backbone interact. energy: -0.776 local terms energy: -84.755197 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -14.015 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -126.831469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.831469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.831469 (E_RNA) where: Base-Base interactions energy: -50.984 where: short stacking energy: -37.395 Base-Backbone interact. energy: -0.187 local terms energy: -75.659952 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -2.239 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: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -220.367981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.367981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.367981 (E_RNA) where: Base-Base interactions energy: -139.093 where: short stacking energy: -69.900 Base-Backbone interact. energy: -1.303 local terms energy: -79.972532 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -18.479 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: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -106.615550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.615550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.615550 (E_RNA) where: Base-Base interactions energy: -43.641 where: short stacking energy: -35.552 Base-Backbone interact. energy: -0.496 local terms energy: -62.478085 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -0.962 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -99.414026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.414026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.414026 (E_RNA) where: Base-Base interactions energy: -37.542 where: short stacking energy: -35.430 Base-Backbone interact. energy: -0.421 local terms energy: -61.450840 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: 1.266 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -344.775233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.775233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.775233 (E_RNA) where: Base-Base interactions energy: -229.629 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.515 local terms energy: -114.631356 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -31.673 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -322.227893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.227893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.227893 (E_RNA) where: Base-Base interactions energy: -214.954 where: short stacking energy: -102.140 Base-Backbone interact. energy: -0.577 local terms energy: -106.697431 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -27.076 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: 277 Temperature: 1.000000 Total energy: -329.075696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.075696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.075696 (E_RNA) where: Base-Base interactions energy: -223.571 where: short stacking energy: -95.270 Base-Backbone interact. energy: -0.035 local terms energy: -105.469069 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -24.941 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: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -273.085795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.085795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.085795 (E_RNA) where: Base-Base interactions energy: -179.252 where: short stacking energy: -89.831 Base-Backbone interact. energy: -0.552 local terms energy: -93.281508 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -21.316 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: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -291.909672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.909672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.909672 (E_RNA) where: Base-Base interactions energy: -198.822 where: short stacking energy: -80.224 Base-Backbone interact. energy: -0.506 local terms energy: -92.581611 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -19.499 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: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -271.029859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.029859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.029859 (E_RNA) where: Base-Base interactions energy: -175.106 where: short stacking energy: -82.685 Base-Backbone interact. energy: 0.072 local terms energy: -95.995880 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -20.248 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: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -119.500178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.500178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.500178 (E_RNA) where: Base-Base interactions energy: -46.075 where: short stacking energy: -46.075 Base-Backbone interact. energy: 0.602 local terms energy: -74.027477 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -8.373 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -205.332350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.332350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.332350 (E_RNA) where: Base-Base interactions energy: -121.436 where: short stacking energy: -59.892 Base-Backbone interact. energy: -0.763 local terms energy: -83.133590 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -12.537 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -115.360248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.360248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.360248 (E_RNA) where: Base-Base interactions energy: -44.440 where: short stacking energy: -35.009 Base-Backbone interact. energy: -0.467 local terms energy: -70.452842 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -5.049 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -105.535206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.535206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.535206 (E_RNA) where: Base-Base interactions energy: -53.829 where: short stacking energy: -44.699 Base-Backbone interact. energy: -0.404 local terms energy: -51.302184 where: bonds (distance) C4'-P energy: -10.261 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -1.114 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -351.516984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.516984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.516984 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.212 local terms energy: -108.067798 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -34.415 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: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -305.012205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.012205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.012205 (E_RNA) where: Base-Base interactions energy: -200.852 where: short stacking energy: -93.857 Base-Backbone interact. energy: -1.080 local terms energy: -103.080127 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -24.069 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: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -285.354102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.354102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.354102 (E_RNA) where: Base-Base interactions energy: -181.213 where: short stacking energy: -86.683 Base-Backbone interact. energy: -0.120 local terms energy: -104.020892 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -22.967 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: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -316.550123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.550123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.550123 (E_RNA) where: Base-Base interactions energy: -203.987 where: short stacking energy: -94.593 Base-Backbone interact. energy: -0.756 local terms energy: -111.807467 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -30.570 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: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -298.557354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.557354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.557354 (E_RNA) where: Base-Base interactions energy: -200.874 where: short stacking energy: -89.801 Base-Backbone interact. energy: -0.039 local terms energy: -97.644503 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -23.132 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: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -280.060222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.060222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.060222 (E_RNA) where: Base-Base interactions energy: -193.450 where: short stacking energy: -88.930 Base-Backbone interact. energy: -1.571 local terms energy: -85.039235 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -20.323 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -234.023408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.023408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.023408 (E_RNA) where: Base-Base interactions energy: -151.112 where: short stacking energy: -68.759 Base-Backbone interact. energy: -0.309 local terms energy: -82.601982 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -17.236 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: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -122.090119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.090119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.090119 (E_RNA) where: Base-Base interactions energy: -42.355 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.599 local terms energy: -79.136401 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -2.875 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -116.435129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.435129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.435129 (E_RNA) where: Base-Base interactions energy: -46.865 where: short stacking energy: -37.771 Base-Backbone interact. energy: 0.210 local terms energy: -69.779974 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -2.865 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: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -102.108210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.108210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.108210 (E_RNA) where: Base-Base interactions energy: -37.671 where: short stacking energy: -31.880 Base-Backbone interact. energy: -0.597 local terms energy: -63.839856 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -5.921 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -357.101048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.101048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.101048 (E_RNA) where: Base-Base interactions energy: -237.008 where: short stacking energy: -108.874 Base-Backbone interact. energy: -0.585 local terms energy: -119.508013 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -33.327 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: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -312.089951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.089951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.089951 (E_RNA) where: Base-Base interactions energy: -208.233 where: short stacking energy: -94.562 Base-Backbone interact. energy: -0.165 local terms energy: -103.691772 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -25.750 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -287.585787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.585787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.585787 (E_RNA) where: Base-Base interactions energy: -189.150 where: short stacking energy: -96.328 Base-Backbone interact. energy: -0.272 local terms energy: -98.163177 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -21.424 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -311.625722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.625722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.625722 (E_RNA) where: Base-Base interactions energy: -213.325 where: short stacking energy: -101.817 Base-Backbone interact. energy: 0.015 local terms energy: -98.315901 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -29.186 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: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -295.706909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.706909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.706909 (E_RNA) where: Base-Base interactions energy: -199.482 where: short stacking energy: -97.875 Base-Backbone interact. energy: -0.238 local terms energy: -95.987000 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -29.702 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: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -257.820704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.820704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.820704 (E_RNA) where: Base-Base interactions energy: -178.555 where: short stacking energy: -71.973 Base-Backbone interact. energy: -1.276 local terms energy: -77.990212 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -16.073 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: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -271.912199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.912199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.912199 (E_RNA) where: Base-Base interactions energy: -182.192 where: short stacking energy: -82.206 Base-Backbone interact. energy: -0.655 local terms energy: -89.065685 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -23.878 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: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -140.193140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.193140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.193140 (E_RNA) where: Base-Base interactions energy: -76.599 where: short stacking energy: -38.869 Base-Backbone interact. energy: -0.176 local terms energy: -63.417584 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -9.745 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -3.076 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -103.395005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.395005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.395005 (E_RNA) where: Base-Base interactions energy: -32.656 where: short stacking energy: -32.014 Base-Backbone interact. energy: 0.066 local terms energy: -70.805033 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -6.260 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: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -98.968495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.968495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.968495 (E_RNA) where: Base-Base interactions energy: -34.742 where: short stacking energy: -33.637 Base-Backbone interact. energy: -0.800 local terms energy: -63.426839 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: 1.969 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -350.835730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.835730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.835730 (E_RNA) where: Base-Base interactions energy: -237.149 where: short stacking energy: -109.352 Base-Backbone interact. energy: 1.534 local terms energy: -115.220683 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -30.483 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: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -314.833146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.833146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.833146 (E_RNA) where: Base-Base interactions energy: -207.145 where: short stacking energy: -105.119 Base-Backbone interact. energy: -0.015 local terms energy: -107.673435 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -26.615 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: 280 Temperature: 1.000000 Total energy: -336.065243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.065243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.065243 (E_RNA) where: Base-Base interactions energy: -226.600 where: short stacking energy: -89.061 Base-Backbone interact. energy: 0.234 local terms energy: -109.699781 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -28.360 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: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -275.503576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.503576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.503576 (E_RNA) where: Base-Base interactions energy: -166.940 where: short stacking energy: -87.022 Base-Backbone interact. energy: -0.025 local terms energy: -108.539124 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -28.306 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: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -301.777591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.777591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.777591 (E_RNA) where: Base-Base interactions energy: -200.734 where: short stacking energy: -97.563 Base-Backbone interact. energy: -0.080 local terms energy: -100.964360 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -28.333 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: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -214.020572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.020572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.020572 (E_RNA) where: Base-Base interactions energy: -125.970 where: short stacking energy: -66.956 Base-Backbone interact. energy: -0.886 local terms energy: -87.164841 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -18.868 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -300.097719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.097719 (E_RNA) where: Base-Base interactions energy: -199.256 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.116 local terms energy: -100.726292 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -28.263 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: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -112.516471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.516471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.516471 (E_RNA) where: Base-Base interactions energy: -40.704 where: short stacking energy: -37.514 Base-Backbone interact. energy: -0.963 local terms energy: -70.849946 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: 0.164 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: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -131.264283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.264283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.264283 (E_RNA) where: Base-Base interactions energy: -54.453 where: short stacking energy: -50.135 Base-Backbone interact. energy: -0.545 local terms energy: -76.266175 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -12.841 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: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -104.879824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.879824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.879824 (E_RNA) where: Base-Base interactions energy: -35.664 where: short stacking energy: -32.706 Base-Backbone interact. energy: -0.298 local terms energy: -68.917564 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: 0.059 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -347.001230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.001230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.001230 (E_RNA) where: Base-Base interactions energy: -235.904 where: short stacking energy: -105.525 Base-Backbone interact. energy: -0.593 local terms energy: -110.504100 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -32.937 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: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -332.832831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.832831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.832831 (E_RNA) where: Base-Base interactions energy: -228.099 where: short stacking energy: -100.920 Base-Backbone interact. energy: -0.545 local terms energy: -104.189052 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -29.319 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: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -310.553933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.553933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.553933 (E_RNA) where: Base-Base interactions energy: -201.349 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.269 local terms energy: -108.935895 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -27.551 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: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -293.839248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.839248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.839248 (E_RNA) where: Base-Base interactions energy: -191.873 where: short stacking energy: -96.910 Base-Backbone interact. energy: 0.032 local terms energy: -101.998209 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -28.274 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -277.593335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.593335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.593335 (E_RNA) where: Base-Base interactions energy: -185.626 where: short stacking energy: -76.641 Base-Backbone interact. energy: -0.882 local terms energy: -91.085407 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -22.133 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -255.930082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.930082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.930082 (E_RNA) where: Base-Base interactions energy: -171.012 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.089 local terms energy: -84.829481 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -19.104 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -194.630562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.630562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.630562 (E_RNA) where: Base-Base interactions energy: -116.864 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.439 local terms energy: -77.327236 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -13.536 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -125.021320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.021320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.021320 (E_RNA) where: Base-Base interactions energy: -56.289 where: short stacking energy: -47.049 Base-Backbone interact. energy: -0.362 local terms energy: -68.370249 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -4.080 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: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -110.523376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.523376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.523376 (E_RNA) where: Base-Base interactions energy: -36.279 where: short stacking energy: -36.279 Base-Backbone interact. energy: -0.082 local terms energy: -74.162671 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -8.293 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -105.380699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.380699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.380699 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -31.777 Base-Backbone interact. energy: -0.048 local terms energy: -60.859561 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: 0.478 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -343.170785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.170785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.170785 (E_RNA) where: Base-Base interactions energy: -236.501 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.419 local terms energy: -106.250691 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -26.154 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: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -346.886691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.886691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.886691 (E_RNA) where: Base-Base interactions energy: -237.520 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.618 local terms energy: -108.748746 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -31.135 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -299.442301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.442301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.442301 (E_RNA) where: Base-Base interactions energy: -190.990 where: short stacking energy: -101.547 Base-Backbone interact. energy: -0.233 local terms energy: -108.219291 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -28.316 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: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -296.243798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.243798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.243798 (E_RNA) where: Base-Base interactions energy: -203.092 where: short stacking energy: -99.882 Base-Backbone interact. energy: 0.234 local terms energy: -93.385077 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -27.349 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: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -310.067735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.067735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.067735 (E_RNA) where: Base-Base interactions energy: -200.073 where: short stacking energy: -98.319 Base-Backbone interact. energy: -0.604 local terms energy: -109.391226 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -28.462 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -264.483374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.483374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.483374 (E_RNA) where: Base-Base interactions energy: -171.304 where: short stacking energy: -80.699 Base-Backbone interact. energy: -0.439 local terms energy: -92.740072 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -18.431 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: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -195.051971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.051971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.051971 (E_RNA) where: Base-Base interactions energy: -109.349 where: short stacking energy: -53.756 Base-Backbone interact. energy: -0.130 local terms energy: -85.573612 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -13.701 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -121.529482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.529482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.529482 (E_RNA) where: Base-Base interactions energy: -48.084 where: short stacking energy: -48.084 Base-Backbone interact. energy: 0.671 local terms energy: -74.116453 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -5.219 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -113.053827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.053827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.053827 (E_RNA) where: Base-Base interactions energy: -42.774 where: short stacking energy: -40.180 Base-Backbone interact. energy: -1.100 local terms energy: -69.179460 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -4.607 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -102.361535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.361535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.361535 (E_RNA) where: Base-Base interactions energy: -34.899 where: short stacking energy: -32.977 Base-Backbone interact. energy: 0.741 local terms energy: -68.203039 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -0.010 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: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -343.339199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.339199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.339199 (E_RNA) where: Base-Base interactions energy: -228.254 where: short stacking energy: -110.517 Base-Backbone interact. energy: 0.533 local terms energy: -115.617665 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -31.038 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: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -318.723724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.723724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.723724 (E_RNA) where: Base-Base interactions energy: -221.015 where: short stacking energy: -109.655 Base-Backbone interact. energy: -1.311 local terms energy: -96.398092 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -28.603 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: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -337.256233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.256233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.256233 (E_RNA) where: Base-Base interactions energy: -231.860 where: short stacking energy: -104.081 Base-Backbone interact. energy: -0.148 local terms energy: -105.248149 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -30.582 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: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -302.824009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.824009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.824009 (E_RNA) where: Base-Base interactions energy: -204.228 where: short stacking energy: -91.719 Base-Backbone interact. energy: 0.671 local terms energy: -99.266888 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -25.477 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: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -292.367823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.367823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.367823 (E_RNA) where: Base-Base interactions energy: -184.469 where: short stacking energy: -85.245 Base-Backbone interact. energy: -0.225 local terms energy: -107.674401 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -23.122 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -277.334590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.334590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.334590 (E_RNA) where: Base-Base interactions energy: -174.784 where: short stacking energy: -74.384 Base-Backbone interact. energy: -1.460 local terms energy: -101.090977 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -25.167 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -190.511937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.511937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.511937 (E_RNA) where: Base-Base interactions energy: -109.770 where: short stacking energy: -60.895 Base-Backbone interact. energy: 0.167 local terms energy: -80.908937 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -9.953 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: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -129.251420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.251420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.251420 (E_RNA) where: Base-Base interactions energy: -62.684 where: short stacking energy: -48.247 Base-Backbone interact. energy: -0.494 local terms energy: -66.073327 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -1.353 tors. eta vs tors. theta energy: -7.099 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -101.950927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.950927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.950927 (E_RNA) where: Base-Base interactions energy: -38.148 where: short stacking energy: -37.791 Base-Backbone interact. energy: -1.013 local terms energy: -62.790475 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -5.163 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -121.683070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.683070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.683070 (E_RNA) where: Base-Base interactions energy: -56.994 where: short stacking energy: -30.553 Base-Backbone interact. energy: 0.458 local terms energy: -65.147080 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: 0.241 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -341.608663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.608663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.608663 (E_RNA) where: Base-Base interactions energy: -237.274 where: short stacking energy: -98.192 Base-Backbone interact. energy: 0.569 local terms energy: -104.903346 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -28.817 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -321.928561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.928561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.928561 (E_RNA) where: Base-Base interactions energy: -221.470 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.637 local terms energy: -99.821585 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -25.056 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -332.343997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.343997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.343997 (E_RNA) where: Base-Base interactions energy: -230.151 where: short stacking energy: -95.939 Base-Backbone interact. energy: -0.085 local terms energy: -102.107640 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -25.305 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: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -304.195448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.195448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.195448 (E_RNA) where: Base-Base interactions energy: -201.936 where: short stacking energy: -98.142 Base-Backbone interact. energy: -0.200 local terms energy: -102.059620 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -27.235 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -284.435794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.435794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.435794 (E_RNA) where: Base-Base interactions energy: -186.331 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.200 local terms energy: -97.904306 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -20.345 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -274.497206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.497206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.497206 (E_RNA) where: Base-Base interactions energy: -179.813 where: short stacking energy: -85.477 Base-Backbone interact. energy: 0.068 local terms energy: -94.751837 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -22.533 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: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -192.490380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.490380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.490380 (E_RNA) where: Base-Base interactions energy: -111.892 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.691 local terms energy: -79.907386 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -15.157 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: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -126.827245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.827245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.827245 (E_RNA) where: Base-Base interactions energy: -53.532 where: short stacking energy: -42.458 Base-Backbone interact. energy: 1.229 local terms energy: -74.524824 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -3.861 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: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -104.627749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.627749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.627749 (E_RNA) where: Base-Base interactions energy: -44.940 where: short stacking energy: -39.843 Base-Backbone interact. energy: 1.205 local terms energy: -60.892514 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: 1.688 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -106.105838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.105838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.105838 (E_RNA) where: Base-Base interactions energy: -41.930 where: short stacking energy: -37.312 Base-Backbone interact. energy: -0.463 local terms energy: -63.712802 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -2.805 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: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -342.595376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.595376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.595376 (E_RNA) where: Base-Base interactions energy: -230.704 where: short stacking energy: -100.964 Base-Backbone interact. energy: -0.032 local terms energy: -111.859573 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -28.852 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: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -349.979789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.979789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.979789 (E_RNA) where: Base-Base interactions energy: -242.770 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.161 local terms energy: -107.048793 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -34.881 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -313.875478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.875478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.875478 (E_RNA) where: Base-Base interactions energy: -212.190 where: short stacking energy: -88.437 Base-Backbone interact. energy: -0.119 local terms energy: -101.566099 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -28.008 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -310.389170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.389170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.389170 (E_RNA) where: Base-Base interactions energy: -214.819 where: short stacking energy: -91.893 Base-Backbone interact. energy: -0.207 local terms energy: -95.363198 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -23.088 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: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -284.199791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.199791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.199791 (E_RNA) where: Base-Base interactions energy: -181.231 where: short stacking energy: -86.465 Base-Backbone interact. energy: -0.251 local terms energy: -102.717422 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -26.296 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: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -274.850937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.850937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.850937 (E_RNA) where: Base-Base interactions energy: -188.056 where: short stacking energy: -82.003 Base-Backbone interact. energy: -0.133 local terms energy: -86.662381 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -17.589 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -198.290669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.290669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.290669 (E_RNA) where: Base-Base interactions energy: -118.747 where: short stacking energy: -72.860 Base-Backbone interact. energy: 1.139 local terms energy: -80.682121 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -11.380 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: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -134.343822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.343822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.343822 (E_RNA) where: Base-Base interactions energy: -61.819 where: short stacking energy: -51.249 Base-Backbone interact. energy: -0.121 local terms energy: -72.403404 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -9.503 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: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -127.738773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.738773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.738773 (E_RNA) where: Base-Base interactions energy: -62.807 where: short stacking energy: -36.212 Base-Backbone interact. energy: -0.351 local terms energy: -64.581486 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -4.673 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -97.157449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.157449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.157449 (E_RNA) where: Base-Base interactions energy: -33.182 where: short stacking energy: -33.182 Base-Backbone interact. energy: 1.976 local terms energy: -65.951221 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -2.425 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -354.210165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.210165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.210165 (E_RNA) where: Base-Base interactions energy: -242.303 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.027 local terms energy: -111.879739 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -32.758 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: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -337.685219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.685219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.685219 (E_RNA) where: Base-Base interactions energy: -231.082 where: short stacking energy: -99.603 Base-Backbone interact. energy: -0.060 local terms energy: -106.542444 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -29.779 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -324.798539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.798539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.798539 (E_RNA) where: Base-Base interactions energy: -225.548 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.478 local terms energy: -98.772099 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -27.185 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: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -316.274068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.274068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.274068 (E_RNA) where: Base-Base interactions energy: -213.906 where: short stacking energy: -90.934 Base-Backbone interact. energy: -0.084 local terms energy: -102.284774 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -24.806 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -268.932360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.932360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.932360 (E_RNA) where: Base-Base interactions energy: -180.051 where: short stacking energy: -76.703 Base-Backbone interact. energy: -0.106 local terms energy: -88.775243 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -18.659 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -271.825863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.825863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.825863 (E_RNA) where: Base-Base interactions energy: -176.840 where: short stacking energy: -87.635 Base-Backbone interact. energy: -0.333 local terms energy: -94.652189 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -22.678 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: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -188.194748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.194748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.194748 (E_RNA) where: Base-Base interactions energy: -108.914 where: short stacking energy: -58.380 Base-Backbone interact. energy: -0.331 local terms energy: -78.949889 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -11.823 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -136.693858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.693858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.693858 (E_RNA) where: Base-Base interactions energy: -58.900 where: short stacking energy: -49.177 Base-Backbone interact. energy: -0.046 local terms energy: -77.748141 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -5.105 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -113.845284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.845284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.845284 (E_RNA) where: Base-Base interactions energy: -58.105 where: short stacking energy: -24.645 Base-Backbone interact. energy: -0.609 local terms energy: -55.131243 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: 2.865 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -104.158273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.158273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.158273 (E_RNA) where: Base-Base interactions energy: -40.002 where: short stacking energy: -30.515 Base-Backbone interact. energy: 2.362 local terms energy: -66.517983 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -3.366 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: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -351.499811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.499811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.499811 (E_RNA) where: Base-Base interactions energy: -237.433 where: short stacking energy: -106.873 Base-Backbone interact. energy: -0.007 local terms energy: -114.059889 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -32.557 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -315.037079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.037079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.037079 (E_RNA) where: Base-Base interactions energy: -206.595 where: short stacking energy: -100.634 Base-Backbone interact. energy: -0.167 local terms energy: -108.275177 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -24.691 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: 287 Temperature: 1.000000 Total energy: -328.745365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.745365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.745365 (E_RNA) where: Base-Base interactions energy: -217.960 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.013 local terms energy: -110.772442 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -28.212 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -294.626090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.626090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.626090 (E_RNA) where: Base-Base interactions energy: -188.432 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.953 local terms energy: -105.241360 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -22.505 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -285.509723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.509723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.509723 (E_RNA) where: Base-Base interactions energy: -193.539 where: short stacking energy: -85.127 Base-Backbone interact. energy: -0.083 local terms energy: -91.887689 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -22.490 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: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -258.988809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.988809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.988809 (E_RNA) where: Base-Base interactions energy: -177.829 where: short stacking energy: -89.455 Base-Backbone interact. energy: -0.013 local terms energy: -81.146882 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -22.611 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: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -210.145720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.145720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.145720 (E_RNA) where: Base-Base interactions energy: -121.178 where: short stacking energy: -75.170 Base-Backbone interact. energy: -0.651 local terms energy: -88.316067 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -20.511 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -107.999531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.999531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.999531 (E_RNA) where: Base-Base interactions energy: -37.396 where: short stacking energy: -32.919 Base-Backbone interact. energy: -0.295 local terms energy: -70.308738 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -2.104 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -134.791523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.791523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.791523 (E_RNA) where: Base-Base interactions energy: -51.463 where: short stacking energy: -50.596 Base-Backbone interact. energy: -0.620 local terms energy: -82.709158 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -8.383 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: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -112.075635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.075635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.075635 (E_RNA) where: Base-Base interactions energy: -53.218 where: short stacking energy: -41.870 Base-Backbone interact. energy: -0.426 local terms energy: -58.431334 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -3.136 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: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -355.931934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.931934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.931934 (E_RNA) where: Base-Base interactions energy: -235.178 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.015 local terms energy: -120.738763 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -33.882 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: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -319.941459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.941459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.941459 (E_RNA) where: Base-Base interactions energy: -210.021 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.003 local terms energy: -109.917214 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -32.699 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -311.818110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.818110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.818110 (E_RNA) where: Base-Base interactions energy: -213.160 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.350 local terms energy: -98.307433 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -26.523 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: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -310.869111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.869111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.869111 (E_RNA) where: Base-Base interactions energy: -213.127 where: short stacking energy: -83.722 Base-Backbone interact. energy: -0.067 local terms energy: -97.675242 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -26.616 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: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -285.536738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.536738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.536738 (E_RNA) where: Base-Base interactions energy: -194.357 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.122 local terms energy: -91.057711 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -19.619 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -269.546337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.546337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.546337 (E_RNA) where: Base-Base interactions energy: -175.127 where: short stacking energy: -73.365 Base-Backbone interact. energy: -0.630 local terms energy: -93.789153 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -19.370 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: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -202.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.666841 (E_RNA) where: Base-Base interactions energy: -116.661 where: short stacking energy: -70.521 Base-Backbone interact. energy: -0.641 local terms energy: -85.364492 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -13.591 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -131.094557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.094557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.094557 (E_RNA) where: Base-Base interactions energy: -53.455 where: short stacking energy: -48.456 Base-Backbone interact. energy: -0.224 local terms energy: -77.415092 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -9.101 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: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -111.303767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.303767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.303767 (E_RNA) where: Base-Base interactions energy: -43.225 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.087 local terms energy: -67.991543 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -5.475 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -106.764836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.764836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.764836 (E_RNA) where: Base-Base interactions energy: -38.307 where: short stacking energy: -38.307 Base-Backbone interact. energy: 0.069 local terms energy: -68.526768 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -5.515 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: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -351.407772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.407772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.407772 (E_RNA) where: Base-Base interactions energy: -237.534 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.134 local terms energy: -113.740202 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -36.498 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: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -318.834146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.834146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.834146 (E_RNA) where: Base-Base interactions energy: -221.666 where: short stacking energy: -94.992 Base-Backbone interact. energy: -0.352 local terms energy: -96.815978 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -26.415 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: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -295.710715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.710715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.710715 (E_RNA) where: Base-Base interactions energy: -198.774 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.200 local terms energy: -96.737193 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -29.382 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -310.038113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.038113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.038113 (E_RNA) where: Base-Base interactions energy: -216.161 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.261 local terms energy: -93.615758 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -25.086 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: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -285.453676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.453676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.453676 (E_RNA) where: Base-Base interactions energy: -186.731 where: short stacking energy: -97.153 Base-Backbone interact. energy: -0.498 local terms energy: -98.224708 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -27.074 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: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -282.503792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.503792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.503792 (E_RNA) where: Base-Base interactions energy: -191.056 where: short stacking energy: -82.992 Base-Backbone interact. energy: -1.374 local terms energy: -90.074356 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -24.333 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: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -198.448572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.448572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.448572 (E_RNA) where: Base-Base interactions energy: -109.507 where: short stacking energy: -64.375 Base-Backbone interact. energy: -0.205 local terms energy: -88.736217 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -11.872 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -127.951284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.951284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.951284 (E_RNA) where: Base-Base interactions energy: -51.325 where: short stacking energy: -51.325 Base-Backbone interact. energy: -0.124 local terms energy: -76.502598 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -7.750 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: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -106.311616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.311616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.311616 (E_RNA) where: Base-Base interactions energy: -41.543 where: short stacking energy: -40.264 Base-Backbone interact. energy: -0.380 local terms energy: -64.388644 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -0.848 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -98.801244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.801244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.801244 (E_RNA) where: Base-Base interactions energy: -25.941 where: short stacking energy: -24.033 Base-Backbone interact. energy: -0.384 local terms energy: -72.476241 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -6.677 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: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -327.585533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.585533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.585533 (E_RNA) where: Base-Base interactions energy: -212.818 where: short stacking energy: -104.894 Base-Backbone interact. energy: 0.795 local terms energy: -115.562580 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -29.872 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -329.826603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.826603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.826603 (E_RNA) where: Base-Base interactions energy: -220.887 where: short stacking energy: -102.361 Base-Backbone interact. energy: -0.035 local terms energy: -108.904887 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -29.434 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: 290 Temperature: 1.000000 Total energy: -321.678716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.678716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.678716 (E_RNA) where: Base-Base interactions energy: -221.575 where: short stacking energy: -96.439 Base-Backbone interact. energy: -0.082 local terms energy: -100.022422 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -26.794 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: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -301.912356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.912356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.912356 (E_RNA) where: Base-Base interactions energy: -194.778 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.001 local terms energy: -107.133699 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -29.452 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -280.856022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.856022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.856022 (E_RNA) where: Base-Base interactions energy: -187.915 where: short stacking energy: -77.717 Base-Backbone interact. energy: -0.129 local terms energy: -92.812703 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -19.887 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: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -235.570283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.570283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.570283 (E_RNA) where: Base-Base interactions energy: -140.958 where: short stacking energy: -56.060 Base-Backbone interact. energy: -1.136 local terms energy: -93.476186 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -8.678 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: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -198.932559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.932559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.932559 (E_RNA) where: Base-Base interactions energy: -129.962 where: short stacking energy: -65.567 Base-Backbone interact. energy: -0.518 local terms energy: -68.452340 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -14.375 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -127.817664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.817664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.817664 (E_RNA) where: Base-Base interactions energy: -55.887 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.112 local terms energy: -71.818840 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -5.748 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -120.217938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.217938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.217938 (E_RNA) where: Base-Base interactions energy: -38.725 where: short stacking energy: -36.325 Base-Backbone interact. energy: -0.332 local terms energy: -81.160604 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -7.317 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -106.134634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.134634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.134634 (E_RNA) where: Base-Base interactions energy: -56.016 where: short stacking energy: -25.522 Base-Backbone interact. energy: -0.594 local terms energy: -49.525135 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: 4.950 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: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -314.591491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.591491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.591491 (E_RNA) where: Base-Base interactions energy: -205.367 where: short stacking energy: -91.558 Base-Backbone interact. energy: -0.016 local terms energy: -109.207659 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -28.857 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: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -330.959389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.959389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.959389 (E_RNA) where: Base-Base interactions energy: -225.313 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.918 local terms energy: -104.728399 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -29.277 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: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -327.475049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.475049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.475049 (E_RNA) where: Base-Base interactions energy: -225.359 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.034 local terms energy: -102.082498 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -31.642 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: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -290.626159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.626159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.626159 (E_RNA) where: Base-Base interactions energy: -187.888 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.041 local terms energy: -102.696754 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -23.329 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: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -311.244896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.244896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.244896 (E_RNA) where: Base-Base interactions energy: -216.754 where: short stacking energy: -90.922 Base-Backbone interact. energy: -0.624 local terms energy: -93.866969 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -23.096 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: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -271.516043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.516043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.516043 (E_RNA) where: Base-Base interactions energy: -186.839 where: short stacking energy: -91.017 Base-Backbone interact. energy: 1.002 local terms energy: -85.678790 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -18.487 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: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -198.035552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.035552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.035552 (E_RNA) where: Base-Base interactions energy: -108.741 where: short stacking energy: -59.050 Base-Backbone interact. energy: -0.262 local terms energy: -89.032868 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -14.783 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -134.546310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.546310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.546310 (E_RNA) where: Base-Base interactions energy: -73.130 where: short stacking energy: -51.101 Base-Backbone interact. energy: -0.338 local terms energy: -61.078806 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -9.971 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: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -122.905599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.905599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.905599 (E_RNA) where: Base-Base interactions energy: -56.404 where: short stacking energy: -43.045 Base-Backbone interact. energy: -0.132 local terms energy: -66.368913 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -3.852 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -113.962910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.962910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.962910 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -36.792 Base-Backbone interact. energy: -1.356 local terms energy: -69.392318 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -0.648 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -341.249965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.249965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.249965 (E_RNA) where: Base-Base interactions energy: -229.216 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.472 local terms energy: -111.561710 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -27.389 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -319.164300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.164300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.164300 (E_RNA) where: Base-Base interactions energy: -209.807 where: short stacking energy: -90.782 Base-Backbone interact. energy: -0.281 local terms energy: -109.077009 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -26.561 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: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -296.237039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.237039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.237039 (E_RNA) where: Base-Base interactions energy: -205.380 where: short stacking energy: -82.103 Base-Backbone interact. energy: -0.050 local terms energy: -90.806364 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -17.532 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -290.546260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.546260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.546260 (E_RNA) where: Base-Base interactions energy: -190.379 where: short stacking energy: -81.223 Base-Backbone interact. energy: -0.753 local terms energy: -99.414019 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -26.469 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -308.502672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.502672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.502672 (E_RNA) where: Base-Base interactions energy: -208.278 where: short stacking energy: -81.973 Base-Backbone interact. energy: 1.254 local terms energy: -101.479122 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -21.561 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: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -271.245537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.245537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.245537 (E_RNA) where: Base-Base interactions energy: -177.523 where: short stacking energy: -84.511 Base-Backbone interact. energy: -1.131 local terms energy: -92.590918 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -22.813 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: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -186.419668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.419668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.419668 (E_RNA) where: Base-Base interactions energy: -107.676 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.255 local terms energy: -78.488478 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -13.456 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -139.059121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.059121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.059121 (E_RNA) where: Base-Base interactions energy: -71.369 where: short stacking energy: -41.999 Base-Backbone interact. energy: -1.150 local terms energy: -66.539783 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -1.910 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -102.737335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.737335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.737335 (E_RNA) where: Base-Base interactions energy: -41.951 where: short stacking energy: -40.945 Base-Backbone interact. energy: -0.303 local terms energy: -60.483381 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: 0.705 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -103.597940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.597940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.597940 (E_RNA) where: Base-Base interactions energy: -43.103 where: short stacking energy: -32.562 Base-Backbone interact. energy: -0.150 local terms energy: -60.344853 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: 1.430 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: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -343.619982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.619982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.619982 (E_RNA) where: Base-Base interactions energy: -229.829 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.119 local terms energy: -113.671861 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -33.002 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: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -301.223490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.223490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.223490 (E_RNA) where: Base-Base interactions energy: -198.222 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.434 local terms energy: -102.568281 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -20.762 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -309.391791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.391791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.391791 (E_RNA) where: Base-Base interactions energy: -212.858 where: short stacking energy: -104.277 Base-Backbone interact. energy: 1.244 local terms energy: -97.778004 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -24.770 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: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -311.287520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.287520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.287520 (E_RNA) where: Base-Base interactions energy: -218.094 where: short stacking energy: -91.937 Base-Backbone interact. energy: 0.288 local terms energy: -93.481621 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -22.905 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: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -313.688037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.688037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.688037 (E_RNA) where: Base-Base interactions energy: -215.101 where: short stacking energy: -93.128 Base-Backbone interact. energy: -0.728 local terms energy: -97.859083 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -32.076 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: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -249.947164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.947164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.947164 (E_RNA) where: Base-Base interactions energy: -160.543 where: short stacking energy: -79.911 Base-Backbone interact. energy: -0.273 local terms energy: -89.131230 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -18.516 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -192.047740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.047740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.047740 (E_RNA) where: Base-Base interactions energy: -101.859 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.428 local terms energy: -89.760468 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -10.983 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -115.831051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.831051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.831051 (E_RNA) where: Base-Base interactions energy: -40.923 where: short stacking energy: -32.433 Base-Backbone interact. energy: -0.499 local terms energy: -74.408723 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: 0.835 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -111.468586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.468586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.468586 (E_RNA) where: Base-Base interactions energy: -45.982 where: short stacking energy: -41.800 Base-Backbone interact. energy: -0.129 local terms energy: -65.357482 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -3.666 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: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -105.073067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.073067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.073067 (E_RNA) where: Base-Base interactions energy: -40.238 where: short stacking energy: -40.238 Base-Backbone interact. energy: -0.089 local terms energy: -64.745921 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -1.485 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -338.877531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.877531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.877531 (E_RNA) where: Base-Base interactions energy: -217.353 where: short stacking energy: -109.083 Base-Backbone interact. energy: -0.818 local terms energy: -120.707079 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -33.948 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: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -310.594106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.594106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.594106 (E_RNA) where: Base-Base interactions energy: -204.761 where: short stacking energy: -88.503 Base-Backbone interact. energy: -2.075 local terms energy: -103.758650 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -26.980 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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -314.720825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.720825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.720825 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -96.868 Base-Backbone interact. energy: -0.936 local terms energy: -99.883731 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -26.796 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: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -299.252542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.252542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.252542 (E_RNA) where: Base-Base interactions energy: -201.630 where: short stacking energy: -92.655 Base-Backbone interact. energy: -0.318 local terms energy: -97.304676 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -25.672 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -320.799028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.799028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.799028 (E_RNA) where: Base-Base interactions energy: -216.030 where: short stacking energy: -103.318 Base-Backbone interact. energy: -0.025 local terms energy: -104.743514 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -31.361 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: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -274.556875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.556875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.556875 (E_RNA) where: Base-Base interactions energy: -186.003 where: short stacking energy: -82.519 Base-Backbone interact. energy: 2.102 local terms energy: -90.655467 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -24.064 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -123.270378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.270378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.270378 (E_RNA) where: Base-Base interactions energy: -61.163 where: short stacking energy: -45.207 Base-Backbone interact. energy: -0.075 local terms energy: -62.032975 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -3.850 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: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -194.302308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.302308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.302308 (E_RNA) where: Base-Base interactions energy: -116.461 where: short stacking energy: -63.500 Base-Backbone interact. energy: 0.341 local terms energy: -78.181993 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -10.222 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -130.313882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.313882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.313882 (E_RNA) where: Base-Base interactions energy: -48.381 where: short stacking energy: -46.616 Base-Backbone interact. energy: 1.524 local terms energy: -83.456234 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -10.808 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -112.950581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950581 (E_RNA) where: Base-Base interactions energy: -51.904 where: short stacking energy: -38.059 Base-Backbone interact. energy: 1.275 local terms energy: -62.320830 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -3.883 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: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -334.458773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.458773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.458773 (E_RNA) where: Base-Base interactions energy: -231.982 where: short stacking energy: -96.976 Base-Backbone interact. energy: -0.389 local terms energy: -102.088019 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -26.243 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: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -335.619383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.619383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.619383 (E_RNA) where: Base-Base interactions energy: -226.591 where: short stacking energy: -101.894 Base-Backbone interact. energy: -1.343 local terms energy: -107.685671 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -28.950 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -308.442459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.442459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.442459 (E_RNA) where: Base-Base interactions energy: -206.056 where: short stacking energy: -99.646 Base-Backbone interact. energy: -0.176 local terms energy: -102.210265 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -28.529 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -313.440011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.440011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.440011 (E_RNA) where: Base-Base interactions energy: -215.455 where: short stacking energy: -101.903 Base-Backbone interact. energy: -0.003 local terms energy: -97.982164 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -30.713 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: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -285.943229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.943229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.943229 (E_RNA) where: Base-Base interactions energy: -185.778 where: short stacking energy: -85.769 Base-Backbone interact. energy: -0.054 local terms energy: -100.111921 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -22.792 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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -273.338955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.338955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.338955 (E_RNA) where: Base-Base interactions energy: -180.658 where: short stacking energy: -85.489 Base-Backbone interact. energy: -0.262 local terms energy: -92.418979 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -24.173 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -144.332081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.332081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.332081 (E_RNA) where: Base-Base interactions energy: -74.312 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.078 local terms energy: -69.941990 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -10.627 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -181.335377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.335377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.335377 (E_RNA) where: Base-Base interactions energy: -102.851 where: short stacking energy: -63.099 Base-Backbone interact. energy: -0.584 local terms energy: -77.899639 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -13.497 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -132.834850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.834850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.834850 (E_RNA) where: Base-Base interactions energy: -75.771 where: short stacking energy: -41.558 Base-Backbone interact. energy: -0.575 local terms energy: -56.488843 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -5.944 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -109.866717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.866717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.866717 (E_RNA) where: Base-Base interactions energy: -32.751 where: short stacking energy: -32.751 Base-Backbone interact. energy: -0.017 local terms energy: -77.098752 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: 0.405 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: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -338.408108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.408108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.408108 (E_RNA) where: Base-Base interactions energy: -236.166 where: short stacking energy: -98.993 Base-Backbone interact. energy: 0.158 local terms energy: -102.399870 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -26.453 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: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -329.581209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.581209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.581209 (E_RNA) where: Base-Base interactions energy: -231.028 where: short stacking energy: -99.552 Base-Backbone interact. energy: -0.139 local terms energy: -98.413789 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -22.871 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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -310.874147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.874147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.874147 (E_RNA) where: Base-Base interactions energy: -211.177 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.255 local terms energy: -99.442116 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -27.127 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: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -319.885743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.885743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.885743 (E_RNA) where: Base-Base interactions energy: -211.965 where: short stacking energy: -92.450 Base-Backbone interact. energy: -0.070 local terms energy: -107.851397 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -26.445 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: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -292.810885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.810885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.810885 (E_RNA) where: Base-Base interactions energy: -202.764 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.425 local terms energy: -89.622157 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -24.289 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: 296 Temperature: 1.150000 Total energy: -272.419681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.419681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.419681 (E_RNA) where: Base-Base interactions energy: -188.421 where: short stacking energy: -81.649 Base-Backbone interact. energy: -1.075 local terms energy: -82.924473 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -18.897 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -194.446502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.446502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.446502 (E_RNA) where: Base-Base interactions energy: -125.312 where: short stacking energy: -74.070 Base-Backbone interact. energy: -0.384 local terms energy: -68.750449 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -15.271 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -116.540352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.540352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.540352 (E_RNA) where: Base-Base interactions energy: -45.489 where: short stacking energy: -42.957 Base-Backbone interact. energy: 1.272 local terms energy: -72.322829 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -2.082 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -114.329086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.329086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.329086 (E_RNA) where: Base-Base interactions energy: -55.287 where: short stacking energy: -47.328 Base-Backbone interact. energy: -0.240 local terms energy: -58.802197 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -6.416 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -108.691839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.691839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.691839 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -29.793 Base-Backbone interact. energy: -0.159 local terms energy: -64.626186 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -0.868 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: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -332.911733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.911733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.911733 (E_RNA) where: Base-Base interactions energy: -224.722 where: short stacking energy: -101.478 Base-Backbone interact. energy: -0.331 local terms energy: -107.858901 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -29.769 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: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -329.564724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.564724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.564724 (E_RNA) where: Base-Base interactions energy: -227.372 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.020 local terms energy: -102.172607 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -27.878 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: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -308.623751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.623751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.623751 (E_RNA) where: Base-Base interactions energy: -208.156 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.177 local terms energy: -100.290813 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -32.164 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: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -308.426135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.426135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.426135 (E_RNA) where: Base-Base interactions energy: -217.218 where: short stacking energy: -88.204 Base-Backbone interact. energy: -1.332 local terms energy: -89.875810 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -21.835 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -296.844287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.844287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.844287 (E_RNA) where: Base-Base interactions energy: -197.266 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.422 local terms energy: -99.156120 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -22.869 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: 297 Temperature: 1.150000 Total energy: -268.623768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.623768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.623768 (E_RNA) where: Base-Base interactions energy: -191.751 where: short stacking energy: -75.469 Base-Backbone interact. energy: -1.445 local terms energy: -75.428287 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -11.215 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -187.094055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.094055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.094055 (E_RNA) where: Base-Base interactions energy: -103.542 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.654 local terms energy: -82.897841 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -8.524 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -114.957439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.957439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.957439 (E_RNA) where: Base-Base interactions energy: -47.265 where: short stacking energy: -42.592 Base-Backbone interact. energy: -0.262 local terms energy: -67.430720 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -11.264 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: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -120.448228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.448228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.448228 (E_RNA) where: Base-Base interactions energy: -52.594 where: short stacking energy: -52.594 Base-Backbone interact. energy: -0.899 local terms energy: -66.955444 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -9.138 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -107.507979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.507979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.507979 (E_RNA) where: Base-Base interactions energy: -43.638 where: short stacking energy: -28.781 Base-Backbone interact. energy: -1.065 local terms energy: -62.805070 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: 2.859 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: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -337.500760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.500760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.500760 (E_RNA) where: Base-Base interactions energy: -232.199 where: short stacking energy: -100.259 Base-Backbone interact. energy: -0.870 local terms energy: -104.431899 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -29.900 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: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -325.258769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.258769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.258769 (E_RNA) where: Base-Base interactions energy: -217.698 where: short stacking energy: -106.792 Base-Backbone interact. energy: -0.009 local terms energy: -107.551241 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -31.217 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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -323.355610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.355610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.355610 (E_RNA) where: Base-Base interactions energy: -216.110 where: short stacking energy: -100.389 Base-Backbone interact. energy: -0.092 local terms energy: -107.153311 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -28.618 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: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -306.278668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.278668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.278668 (E_RNA) where: Base-Base interactions energy: -202.546 where: short stacking energy: -94.027 Base-Backbone interact. energy: -0.123 local terms energy: -103.609414 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -26.101 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -289.348180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.348180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.348180 (E_RNA) where: Base-Base interactions energy: -190.127 where: short stacking energy: -102.700 Base-Backbone interact. energy: -0.005 local terms energy: -99.215906 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -27.752 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: 298 Temperature: 1.150000 Total energy: -269.255394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.255394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.255394 (E_RNA) where: Base-Base interactions energy: -177.919 where: short stacking energy: -80.396 Base-Backbone interact. energy: -0.387 local terms energy: -90.949462 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -20.649 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: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -187.321930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.321930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.321930 (E_RNA) where: Base-Base interactions energy: -109.413 where: short stacking energy: -56.993 Base-Backbone interact. energy: 0.640 local terms energy: -78.549867 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -7.559 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: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -119.312814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.312814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.312814 (E_RNA) where: Base-Base interactions energy: -48.361 where: short stacking energy: -34.874 Base-Backbone interact. energy: -0.014 local terms energy: -70.937589 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -12.070 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: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -113.644993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.644993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.644993 (E_RNA) where: Base-Base interactions energy: -47.801 where: short stacking energy: -32.471 Base-Backbone interact. energy: -0.296 local terms energy: -65.548354 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -1.611 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -110.169920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.169920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.169920 (E_RNA) where: Base-Base interactions energy: -39.596 where: short stacking energy: -36.707 Base-Backbone interact. energy: 0.092 local terms energy: -70.665756 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -3.329 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: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -339.181046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.181046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.181046 (E_RNA) where: Base-Base interactions energy: -225.313 where: short stacking energy: -111.085 Base-Backbone interact. energy: -1.114 local terms energy: -112.754497 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -32.525 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: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -335.951069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.951069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.951069 (E_RNA) where: Base-Base interactions energy: -230.325 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.386 local terms energy: -105.239363 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -31.106 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: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -314.435716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.435716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.435716 (E_RNA) where: Base-Base interactions energy: -217.544 where: short stacking energy: -97.793 Base-Backbone interact. energy: 0.250 local terms energy: -97.142066 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -26.061 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: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -301.809769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.809769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.809769 (E_RNA) where: Base-Base interactions energy: -198.773 where: short stacking energy: -94.764 Base-Backbone interact. energy: -0.239 local terms energy: -102.797625 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -23.697 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -298.409094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.409094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.409094 (E_RNA) where: Base-Base interactions energy: -199.614 where: short stacking energy: -84.254 Base-Backbone interact. energy: -0.144 local terms energy: -98.650852 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -25.686 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: 299 Temperature: 1.150000 Total energy: -284.647092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.647092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.647092 (E_RNA) where: Base-Base interactions energy: -192.478 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.733 local terms energy: -91.436636 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -19.264 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: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -182.735089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.735089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.735089 (E_RNA) where: Base-Base interactions energy: -104.703 where: short stacking energy: -56.693 Base-Backbone interact. energy: -0.271 local terms energy: -77.760706 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -8.506 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -109.102964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.102964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.102964 (E_RNA) where: Base-Base interactions energy: -38.967 where: short stacking energy: -35.994 Base-Backbone interact. energy: -0.189 local terms energy: -69.947571 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -1.743 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: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -114.804105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.804105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.804105 (E_RNA) where: Base-Base interactions energy: -44.433 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.341 local terms energy: -70.030088 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -2.782 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -101.846918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.846918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.846918 (E_RNA) where: Base-Base interactions energy: -32.086 where: short stacking energy: -32.086 Base-Backbone interact. energy: -0.215 local terms energy: -69.545456 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -4.722 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -337.770354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.770354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.770354 (E_RNA) where: Base-Base interactions energy: -226.522 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.008 local terms energy: -111.240787 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -31.543 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: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -339.875987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.875987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.875987 (E_RNA) where: Base-Base interactions energy: -226.215 where: short stacking energy: -102.115 Base-Backbone interact. energy: -0.005 local terms energy: -113.655906 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -30.332 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: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -318.862168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.862168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.862168 (E_RNA) where: Base-Base interactions energy: -210.641 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.008 local terms energy: -108.212486 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -30.159 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -288.143021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.143021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.143021 (E_RNA) where: Base-Base interactions energy: -203.842 where: short stacking energy: -99.084 Base-Backbone interact. energy: 0.597 local terms energy: -84.898500 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -25.634 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -296.022035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.022035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.022035 (E_RNA) where: Base-Base interactions energy: -201.809 where: short stacking energy: -99.038 Base-Backbone interact. energy: -0.072 local terms energy: -94.140559 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -25.356 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: 300 Temperature: 1.150000 Total energy: -289.392845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.392845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.392845 (E_RNA) where: Base-Base interactions energy: -193.933 where: short stacking energy: -91.259 Base-Backbone interact. energy: -0.073 local terms energy: -95.386100 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -23.078 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: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -194.623630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.623630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.623630 (E_RNA) where: Base-Base interactions energy: -114.485 where: short stacking energy: -68.771 Base-Backbone interact. energy: 0.096 local terms energy: -80.234407 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -16.051 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: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -112.752676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.752676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.752676 (E_RNA) where: Base-Base interactions energy: -45.540 where: short stacking energy: -40.581 Base-Backbone interact. energy: -0.849 local terms energy: -66.363062 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -5.447 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -112.690713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.690713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.690713 (E_RNA) where: Base-Base interactions energy: -39.697 where: short stacking energy: -38.913 Base-Backbone interact. energy: -0.526 local terms energy: -72.468021 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -5.453 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: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -111.644632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.644632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.644632 (E_RNA) where: Base-Base interactions energy: -69.346 where: short stacking energy: -37.567 Base-Backbone interact. energy: 0.040 local terms energy: -42.338857 where: bonds (distance) C4'-P energy: -6.296 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: 0.957 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -341.234838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.234838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.234838 (E_RNA) where: Base-Base interactions energy: -236.847 where: short stacking energy: -96.046 Base-Backbone interact. energy: 1.512 local terms energy: -105.898967 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -30.024 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: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -314.956350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.956350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.956350 (E_RNA) where: Base-Base interactions energy: -211.409 where: short stacking energy: -93.227 Base-Backbone interact. energy: -0.172 local terms energy: -103.375384 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -27.103 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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -336.612974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.612974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.612974 (E_RNA) where: Base-Base interactions energy: -230.861 where: short stacking energy: -96.993 Base-Backbone interact. energy: -0.406 local terms energy: -105.345144 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -29.543 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -304.427620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.427620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.427620 (E_RNA) where: Base-Base interactions energy: -210.455 where: short stacking energy: -98.417 Base-Backbone interact. energy: 1.037 local terms energy: -95.009581 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -24.192 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -278.372982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.372982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.372982 (E_RNA) where: Base-Base interactions energy: -187.853 where: short stacking energy: -80.719 Base-Backbone interact. energy: 0.397 local terms energy: -90.917523 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -21.312 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: 301 Temperature: 1.150000 Total energy: -279.181548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.181548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.181548 (E_RNA) where: Base-Base interactions energy: -184.958 where: short stacking energy: -86.431 Base-Backbone interact. energy: -0.246 local terms energy: -93.978175 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -22.055 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -185.172217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.172217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.172217 (E_RNA) where: Base-Base interactions energy: -110.405 where: short stacking energy: -60.003 Base-Backbone interact. energy: 1.468 local terms energy: -76.235841 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -9.798 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -120.387824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.387824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.387824 (E_RNA) where: Base-Base interactions energy: -46.449 where: short stacking energy: -36.482 Base-Backbone interact. energy: 0.283 local terms energy: -74.220994 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -7.863 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: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -112.496883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.496883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.496883 (E_RNA) where: Base-Base interactions energy: -56.402 where: short stacking energy: -48.056 Base-Backbone interact. energy: 0.065 local terms energy: -56.159094 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -1.375 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: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -117.258657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.258657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.258657 (E_RNA) where: Base-Base interactions energy: -55.417 where: short stacking energy: -38.278 Base-Backbone interact. energy: -1.682 local terms energy: -60.159290 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -3.179 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: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -338.534308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.534308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.534308 (E_RNA) where: Base-Base interactions energy: -227.570 where: short stacking energy: -96.591 Base-Backbone interact. energy: -0.526 local terms energy: -110.439008 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -29.083 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: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -314.089994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.089994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.089994 (E_RNA) where: Base-Base interactions energy: -208.798 where: short stacking energy: -93.916 Base-Backbone interact. energy: -0.170 local terms energy: -105.121978 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -25.217 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: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -327.778139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.778139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.778139 (E_RNA) where: Base-Base interactions energy: -222.384 where: short stacking energy: -104.192 Base-Backbone interact. energy: -0.033 local terms energy: -105.361024 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -24.883 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: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -335.112895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.112895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.112895 (E_RNA) where: Base-Base interactions energy: -230.939 where: short stacking energy: -90.389 Base-Backbone interact. energy: 0.406 local terms energy: -104.580080 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -31.618 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: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -282.168030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.168030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.168030 (E_RNA) where: Base-Base interactions energy: -190.479 where: short stacking energy: -98.419 Base-Backbone interact. energy: -0.390 local terms energy: -91.298262 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -29.648 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: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -271.955378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.955378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.955378 (E_RNA) where: Base-Base interactions energy: -180.757 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.274 local terms energy: -90.924303 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -19.167 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: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -193.995608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.995608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.995608 (E_RNA) where: Base-Base interactions energy: -105.496 where: short stacking energy: -61.970 Base-Backbone interact. energy: -0.493 local terms energy: -88.006647 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -11.926 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -123.372963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.372963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.372963 (E_RNA) where: Base-Base interactions energy: -47.026 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.173 local terms energy: -76.174421 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -9.127 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: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -146.035008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.035008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.035008 (E_RNA) where: Base-Base interactions energy: -79.892 where: short stacking energy: -50.348 Base-Backbone interact. energy: 1.030 local terms energy: -67.172895 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -10.731 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -8.092 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: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -106.929043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.929043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.929043 (E_RNA) where: Base-Base interactions energy: -51.776 where: short stacking energy: -39.038 Base-Backbone interact. energy: -0.243 local terms energy: -54.909639 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -0.869 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -334.646488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.646488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.646488 (E_RNA) where: Base-Base interactions energy: -230.895 where: short stacking energy: -91.843 Base-Backbone interact. energy: -0.022 local terms energy: -103.730349 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -24.883 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -321.335996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.335996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.335996 (E_RNA) where: Base-Base interactions energy: -213.995 where: short stacking energy: -102.614 Base-Backbone interact. energy: -0.725 local terms energy: -106.615123 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -28.756 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -302.073892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.073892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.073892 (E_RNA) where: Base-Base interactions energy: -199.026 where: short stacking energy: -93.116 Base-Backbone interact. energy: -0.208 local terms energy: -102.839850 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -26.420 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: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -321.480537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.480537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.480537 (E_RNA) where: Base-Base interactions energy: -223.856 where: short stacking energy: -93.634 Base-Backbone interact. energy: -0.083 local terms energy: -97.541362 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -29.249 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -292.534036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.534036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.534036 (E_RNA) where: Base-Base interactions energy: -186.035 where: short stacking energy: -94.169 Base-Backbone interact. energy: -0.044 local terms energy: -106.454571 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -27.092 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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -258.970083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.970083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.970083 (E_RNA) where: Base-Base interactions energy: -177.233 where: short stacking energy: -76.973 Base-Backbone interact. energy: 0.488 local terms energy: -82.225751 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -19.237 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: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -202.855697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.855697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.855697 (E_RNA) where: Base-Base interactions energy: -122.101 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.420 local terms energy: -80.335596 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -14.679 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -161.202454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.202454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.202454 (E_RNA) where: Base-Base interactions energy: -89.412 where: short stacking energy: -41.308 Base-Backbone interact. energy: 0.257 local terms energy: -72.048003 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -1.450 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -104.896446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.896446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.896446 (E_RNA) where: Base-Base interactions energy: -36.683 where: short stacking energy: -33.011 Base-Backbone interact. energy: -0.258 local terms energy: -67.955031 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: 2.627 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -104.461712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.461712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.461712 (E_RNA) where: Base-Base interactions energy: -39.895 where: short stacking energy: -36.133 Base-Backbone interact. energy: -0.391 local terms energy: -64.175525 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -5.441 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: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -336.343576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.343576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.343576 (E_RNA) where: Base-Base interactions energy: -230.359 where: short stacking energy: -95.488 Base-Backbone interact. energy: -0.189 local terms energy: -105.795242 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -28.505 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: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -323.131222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.131222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.131222 (E_RNA) where: Base-Base interactions energy: -216.126 where: short stacking energy: -99.501 Base-Backbone interact. energy: -0.045 local terms energy: -106.960759 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -25.588 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: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -323.978767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.978767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.978767 (E_RNA) where: Base-Base interactions energy: -218.112 where: short stacking energy: -97.264 Base-Backbone interact. energy: -0.768 local terms energy: -105.099014 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -28.234 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: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -298.350397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.350397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.350397 (E_RNA) where: Base-Base interactions energy: -201.557 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.055 local terms energy: -96.738684 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -22.365 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: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -304.778577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.778577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.778577 (E_RNA) where: Base-Base interactions energy: -207.466 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.616 local terms energy: -96.696027 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -23.609 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -280.240997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.240997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.240997 (E_RNA) where: Base-Base interactions energy: -184.244 where: short stacking energy: -80.686 Base-Backbone interact. energy: -0.004 local terms energy: -95.992699 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -26.846 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: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -191.945072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.945072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.945072 (E_RNA) where: Base-Base interactions energy: -107.249 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.247 local terms energy: -84.449271 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -12.959 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -191.221225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.221225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.221225 (E_RNA) where: Base-Base interactions energy: -114.566 where: short stacking energy: -65.226 Base-Backbone interact. energy: 0.615 local terms energy: -77.270390 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -17.828 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -121.168076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.168076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.168076 (E_RNA) where: Base-Base interactions energy: -51.843 where: short stacking energy: -43.487 Base-Backbone interact. energy: -0.357 local terms energy: -68.967417 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -2.516 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: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -107.527370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.527370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.527370 (E_RNA) where: Base-Base interactions energy: -41.956 where: short stacking energy: -30.428 Base-Backbone interact. energy: 1.201 local terms energy: -66.771786 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: 0.497 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: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -344.762972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.762972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.762972 (E_RNA) where: Base-Base interactions energy: -238.070 where: short stacking energy: -95.726 Base-Backbone interact. energy: -1.013 local terms energy: -105.679660 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -31.602 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: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -320.847284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.847284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.847284 (E_RNA) where: Base-Base interactions energy: -207.712 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.001 local terms energy: -113.134967 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -33.845 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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -323.092149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.092149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.092149 (E_RNA) where: Base-Base interactions energy: -222.607 where: short stacking energy: -100.791 Base-Backbone interact. energy: -0.137 local terms energy: -100.348332 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -27.684 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -301.146583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.146583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.146583 (E_RNA) where: Base-Base interactions energy: -200.352 where: short stacking energy: -80.592 Base-Backbone interact. energy: -0.122 local terms energy: -100.672680 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -25.399 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: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -276.216639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.216639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.216639 (E_RNA) where: Base-Base interactions energy: -184.754 where: short stacking energy: -81.083 Base-Backbone interact. energy: 0.134 local terms energy: -91.596840 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -19.547 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -286.435255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.435255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.435255 (E_RNA) where: Base-Base interactions energy: -186.562 where: short stacking energy: -84.764 Base-Backbone interact. energy: 0.783 local terms energy: -100.656622 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -23.980 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: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -203.648315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.648315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.648315 (E_RNA) where: Base-Base interactions energy: -123.895 where: short stacking energy: -66.526 Base-Backbone interact. energy: -0.651 local terms energy: -79.101581 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -12.755 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -202.257593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.257593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.257593 (E_RNA) where: Base-Base interactions energy: -127.661 where: short stacking energy: -55.998 Base-Backbone interact. energy: -0.234 local terms energy: -74.362765 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -13.234 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -104.978605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.978605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.978605 (E_RNA) where: Base-Base interactions energy: -45.565 where: short stacking energy: -38.379 Base-Backbone interact. energy: 3.243 local terms energy: -62.656829 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -0.145 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -128.436819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.436819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.436819 (E_RNA) where: Base-Base interactions energy: -66.639 where: short stacking energy: -38.058 Base-Backbone interact. energy: 1.930 local terms energy: -63.728509 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: 4.561 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -339.100360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.100360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.100360 (E_RNA) where: Base-Base interactions energy: -227.811 where: short stacking energy: -103.032 Base-Backbone interact. energy: -0.362 local terms energy: -110.926945 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -30.656 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: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -309.160011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.160011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.160011 (E_RNA) where: Base-Base interactions energy: -209.694 where: short stacking energy: -102.870 Base-Backbone interact. energy: -0.072 local terms energy: -99.394338 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -25.173 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -314.606839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.606839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.606839 (E_RNA) where: Base-Base interactions energy: -220.614 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.493 local terms energy: -93.499774 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -22.899 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: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -286.711990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.711990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.711990 (E_RNA) where: Base-Base interactions energy: -185.859 where: short stacking energy: -92.480 Base-Backbone interact. energy: -0.779 local terms energy: -100.074101 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -23.911 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: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -282.181759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.181759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.181759 (E_RNA) where: Base-Base interactions energy: -191.419 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.324 local terms energy: -90.438571 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -19.569 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -282.621788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.621788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.621788 (E_RNA) where: Base-Base interactions energy: -193.952 where: short stacking energy: -96.592 Base-Backbone interact. energy: 1.387 local terms energy: -90.057224 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -22.159 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: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -188.653351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.653351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.653351 (E_RNA) where: Base-Base interactions energy: -109.153 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.133 local terms energy: -79.367044 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -15.025 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -200.657530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.657530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.657530 (E_RNA) where: Base-Base interactions energy: -131.904 where: short stacking energy: -68.600 Base-Backbone interact. energy: -0.662 local terms energy: -68.091418 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -10.347 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -129.994183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.994183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.994183 (E_RNA) where: Base-Base interactions energy: -50.941 where: short stacking energy: -39.825 Base-Backbone interact. energy: -0.423 local terms energy: -78.630623 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -12.973 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: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -102.611145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.611145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.611145 (E_RNA) where: Base-Base interactions energy: -36.981 where: short stacking energy: -36.981 Base-Backbone interact. energy: 0.245 local terms energy: -65.875703 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -4.103 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -349.294459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.294459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.294459 (E_RNA) where: Base-Base interactions energy: -233.698 where: short stacking energy: -105.449 Base-Backbone interact. energy: -0.122 local terms energy: -115.474805 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -31.858 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -326.232358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.232358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.232358 (E_RNA) where: Base-Base interactions energy: -220.038 where: short stacking energy: -101.877 Base-Backbone interact. energy: -0.072 local terms energy: -106.121921 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -28.262 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -296.584135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.584135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.584135 (E_RNA) where: Base-Base interactions energy: -195.657 where: short stacking energy: -90.487 Base-Backbone interact. energy: -0.640 local terms energy: -100.287624 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -26.652 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -292.493075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.493075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.493075 (E_RNA) where: Base-Base interactions energy: -196.133 where: short stacking energy: -97.395 Base-Backbone interact. energy: -0.526 local terms energy: -95.833590 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -24.947 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: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -279.007129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.007129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.007129 (E_RNA) where: Base-Base interactions energy: -182.160 where: short stacking energy: -88.210 Base-Backbone interact. energy: -0.241 local terms energy: -96.606303 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -23.010 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -264.322546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.322546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.322546 (E_RNA) where: Base-Base interactions energy: -174.163 where: short stacking energy: -77.410 Base-Backbone interact. energy: 0.111 local terms energy: -90.270891 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -18.819 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: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -201.610793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.610793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.610793 (E_RNA) where: Base-Base interactions energy: -111.170 where: short stacking energy: -67.651 Base-Backbone interact. energy: -0.149 local terms energy: -90.292218 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -18.075 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: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -185.944359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.944359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.944359 (E_RNA) where: Base-Base interactions energy: -109.481 where: short stacking energy: -64.252 Base-Backbone interact. energy: -0.624 local terms energy: -75.839255 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -10.190 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -111.565043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.565043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.565043 (E_RNA) where: Base-Base interactions energy: -44.700 where: short stacking energy: -39.794 Base-Backbone interact. energy: -0.290 local terms energy: -66.574585 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -5.460 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -103.078059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.078059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.078059 (E_RNA) where: Base-Base interactions energy: -45.908 where: short stacking energy: -44.601 Base-Backbone interact. energy: 0.634 local terms energy: -57.803476 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -4.957 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: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -337.046513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.046513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.046513 (E_RNA) where: Base-Base interactions energy: -229.218 where: short stacking energy: -105.359 Base-Backbone interact. energy: -0.260 local terms energy: -107.568394 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -29.321 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -337.704226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.704226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.704226 (E_RNA) where: Base-Base interactions energy: -223.370 where: short stacking energy: -99.474 Base-Backbone interact. energy: -0.413 local terms energy: -113.920246 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -26.851 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -297.138913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.138913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.138913 (E_RNA) where: Base-Base interactions energy: -191.404 where: short stacking energy: -85.264 Base-Backbone interact. energy: -0.374 local terms energy: -105.360649 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -24.399 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -298.051447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.051447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.051447 (E_RNA) where: Base-Base interactions energy: -199.117 where: short stacking energy: -91.014 Base-Backbone interact. energy: -0.665 local terms energy: -98.270019 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -27.567 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: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -278.572718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.572718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.572718 (E_RNA) where: Base-Base interactions energy: -183.147 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.456 local terms energy: -94.969289 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -22.668 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: 308 Temperature: 1.150000 Total energy: -267.925142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.925142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.925142 (E_RNA) where: Base-Base interactions energy: -176.709 where: short stacking energy: -87.631 Base-Backbone interact. energy: -0.129 local terms energy: -91.086922 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -21.593 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -199.497798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.497798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.497798 (E_RNA) where: Base-Base interactions energy: -120.172 where: short stacking energy: -69.644 Base-Backbone interact. energy: 2.082 local terms energy: -81.407757 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -15.900 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: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -206.537176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.537176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.537176 (E_RNA) where: Base-Base interactions energy: -131.067 where: short stacking energy: -57.082 Base-Backbone interact. energy: 0.930 local terms energy: -76.399707 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -10.401 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: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -122.202292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.202292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.202292 (E_RNA) where: Base-Base interactions energy: -48.545 where: short stacking energy: -42.917 Base-Backbone interact. energy: -0.275 local terms energy: -73.382345 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -6.522 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -94.462782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.462782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.462782 (E_RNA) where: Base-Base interactions energy: -40.095 where: short stacking energy: -25.095 Base-Backbone interact. energy: 1.556 local terms energy: -55.923598 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: 1.688 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: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -340.853277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.853277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.853277 (E_RNA) where: Base-Base interactions energy: -233.596 where: short stacking energy: -102.691 Base-Backbone interact. energy: -0.005 local terms energy: -107.251795 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -29.788 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: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -313.949840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.949840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.949840 (E_RNA) where: Base-Base interactions energy: -204.561 where: short stacking energy: -95.234 Base-Backbone interact. energy: -0.040 local terms energy: -109.348589 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -23.592 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: 309 Temperature: 1.000000 Total energy: -327.008876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.008876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.008876 (E_RNA) where: Base-Base interactions energy: -228.230 where: short stacking energy: -101.856 Base-Backbone interact. energy: -0.318 local terms energy: -98.460669 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -27.668 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -300.964348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.964348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.964348 (E_RNA) where: Base-Base interactions energy: -190.463 where: short stacking energy: -83.045 Base-Backbone interact. energy: -0.196 local terms energy: -110.305725 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -28.362 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: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -287.873871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.873871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.873871 (E_RNA) where: Base-Base interactions energy: -193.157 where: short stacking energy: -78.376 Base-Backbone interact. energy: -1.597 local terms energy: -93.119995 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -17.190 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: 309 Temperature: 1.150000 Total energy: -283.285781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.285781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.285781 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -80.791 Base-Backbone interact. energy: -0.040 local terms energy: -103.614998 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -21.473 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: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -195.536399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.536399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.536399 (E_RNA) where: Base-Base interactions energy: -113.634 where: short stacking energy: -64.430 Base-Backbone interact. energy: -1.644 local terms energy: -80.258661 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -8.507 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -205.528521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.528521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.528521 (E_RNA) where: Base-Base interactions energy: -129.004 where: short stacking energy: -57.799 Base-Backbone interact. energy: -0.111 local terms energy: -76.412820 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -10.110 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: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -118.957715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.957715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.957715 (E_RNA) where: Base-Base interactions energy: -49.554 where: short stacking energy: -42.202 Base-Backbone interact. energy: -0.268 local terms energy: -69.135072 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -9.486 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: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -103.225508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.225508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.225508 (E_RNA) where: Base-Base interactions energy: -44.027 where: short stacking energy: -38.155 Base-Backbone interact. energy: -0.213 local terms energy: -58.986418 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: 1.436 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -346.495982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.495982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.495982 (E_RNA) where: Base-Base interactions energy: -231.181 where: short stacking energy: -104.760 Base-Backbone interact. energy: -0.016 local terms energy: -115.298243 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -29.891 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: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -311.265884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.265884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.265884 (E_RNA) where: Base-Base interactions energy: -207.032 where: short stacking energy: -104.867 Base-Backbone interact. energy: -0.008 local terms energy: -104.225618 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -24.248 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: 310 Temperature: 1.000000 Total energy: -337.408074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.408074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.408074 (E_RNA) where: Base-Base interactions energy: -231.147 where: short stacking energy: -94.714 Base-Backbone interact. energy: -0.825 local terms energy: -105.436493 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -29.732 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -299.726727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.726727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.726727 (E_RNA) where: Base-Base interactions energy: -199.467 where: short stacking energy: -98.512 Base-Backbone interact. energy: -0.107 local terms energy: -100.152838 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -28.149 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: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -287.552939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.552939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.552939 (E_RNA) where: Base-Base interactions energy: -194.825 where: short stacking energy: -72.978 Base-Backbone interact. energy: 0.005 local terms energy: -92.732468 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -21.847 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: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -282.748380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.748380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.748380 (E_RNA) where: Base-Base interactions energy: -182.625 where: short stacking energy: -76.843 Base-Backbone interact. energy: -0.191 local terms energy: -99.932341 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -23.805 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -189.039696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.039696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.039696 (E_RNA) where: Base-Base interactions energy: -113.634 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.228 local terms energy: -75.177736 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -9.909 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -193.345040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.345040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.345040 (E_RNA) where: Base-Base interactions energy: -106.396 where: short stacking energy: -56.208 Base-Backbone interact. energy: -0.099 local terms energy: -86.850309 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -13.065 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -116.936411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.936411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.936411 (E_RNA) where: Base-Base interactions energy: -49.369 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.279 local terms energy: -67.288762 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -2.596 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: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -105.756363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.756363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.756363 (E_RNA) where: Base-Base interactions energy: -41.342 where: short stacking energy: -39.686 Base-Backbone interact. energy: -0.205 local terms energy: -64.208993 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -7.929 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: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -339.260263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.260263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.260263 (E_RNA) where: Base-Base interactions energy: -228.470 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.289 local terms energy: -110.501987 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -31.953 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: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -339.773985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.773985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.773985 (E_RNA) where: Base-Base interactions energy: -231.331 where: short stacking energy: -104.062 Base-Backbone interact. energy: -0.001 local terms energy: -108.441956 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -29.997 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -306.827017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.827017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.827017 (E_RNA) where: Base-Base interactions energy: -217.783 where: short stacking energy: -96.534 Base-Backbone interact. energy: 0.475 local terms energy: -89.518798 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -24.248 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -303.093963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.093963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.093963 (E_RNA) where: Base-Base interactions energy: -204.523 where: short stacking energy: -91.660 Base-Backbone interact. energy: -0.128 local terms energy: -98.442766 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -23.013 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: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -301.432309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.432309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.432309 (E_RNA) where: Base-Base interactions energy: -195.768 where: short stacking energy: -92.096 Base-Backbone interact. energy: 0.040 local terms energy: -105.704305 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -27.836 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -189.237416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.237416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.237416 (E_RNA) where: Base-Base interactions energy: -106.196 where: short stacking energy: -49.486 Base-Backbone interact. energy: 0.231 local terms energy: -83.272695 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -9.425 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -271.941196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.941196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.941196 (E_RNA) where: Base-Base interactions energy: -179.804 where: short stacking energy: -84.378 Base-Backbone interact. energy: -0.116 local terms energy: -92.020553 where: bonds (distance) C4'-P energy: -10.602 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -23.944 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -203.420779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.420779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.420779 (E_RNA) where: Base-Base interactions energy: -121.400 where: short stacking energy: -66.437 Base-Backbone interact. energy: -0.254 local terms energy: -81.766842 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -12.760 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -119.416176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.416176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.416176 (E_RNA) where: Base-Base interactions energy: -50.866 where: short stacking energy: -38.955 Base-Backbone interact. energy: 1.642 local terms energy: -70.192130 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -4.961 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: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -131.369300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.369300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.369300 (E_RNA) where: Base-Base interactions energy: -64.657 where: short stacking energy: -55.003 Base-Backbone interact. energy: -0.492 local terms energy: -66.220824 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -3.058 tors. eta vs tors. theta energy: -6.191 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: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -338.285853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.285853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.285853 (E_RNA) where: Base-Base interactions energy: -233.548 where: short stacking energy: -107.131 Base-Backbone interact. energy: -0.081 local terms energy: -104.656667 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -30.243 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: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -327.679277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.679277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.679277 (E_RNA) where: Base-Base interactions energy: -229.421 where: short stacking energy: -104.988 Base-Backbone interact. energy: 0.463 local terms energy: -98.720787 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -28.827 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: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -299.806576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.806576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.806576 (E_RNA) where: Base-Base interactions energy: -200.419 where: short stacking energy: -94.776 Base-Backbone interact. energy: -0.073 local terms energy: -99.314692 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -22.639 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: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -305.909959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.909959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.909959 (E_RNA) where: Base-Base interactions energy: -192.619 where: short stacking energy: -100.775 Base-Backbone interact. energy: -0.141 local terms energy: -113.150525 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -29.687 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: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -300.976457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.976457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.976457 (E_RNA) where: Base-Base interactions energy: -195.837 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.015 local terms energy: -105.123718 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -25.562 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -206.021979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.021979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.021979 (E_RNA) where: Base-Base interactions energy: -117.981 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.439 local terms energy: -87.602208 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -21.236 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: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -248.751743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.751743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.751743 (E_RNA) where: Base-Base interactions energy: -171.660 where: short stacking energy: -74.834 Base-Backbone interact. energy: -0.444 local terms energy: -76.647665 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -10.251 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: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -185.398229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.398229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.398229 (E_RNA) where: Base-Base interactions energy: -109.496 where: short stacking energy: -64.611 Base-Backbone interact. energy: -0.831 local terms energy: -75.071178 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -4.746 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: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -121.196072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.196072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.196072 (E_RNA) where: Base-Base interactions energy: -57.310 where: short stacking energy: -52.463 Base-Backbone interact. energy: 0.795 local terms energy: -64.681917 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -3.840 tors. eta vs tors. theta energy: -11.583 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: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -108.925316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.925316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.925316 (E_RNA) where: Base-Base interactions energy: -50.486 where: short stacking energy: -29.060 Base-Backbone interact. energy: -1.477 local terms energy: -56.961811 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: 4.301 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: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -338.249300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.249300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.249300 (E_RNA) where: Base-Base interactions energy: -233.325 where: short stacking energy: -100.696 Base-Backbone interact. energy: -0.005 local terms energy: -104.919161 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -31.479 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: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -324.239939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.239939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.239939 (E_RNA) where: Base-Base interactions energy: -219.459 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.569 local terms energy: -104.211576 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -29.352 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -304.705533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.705533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.705533 (E_RNA) where: Base-Base interactions energy: -205.512 where: short stacking energy: -93.754 Base-Backbone interact. energy: -0.808 local terms energy: -98.385997 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -26.555 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -293.584607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.584607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.584607 (E_RNA) where: Base-Base interactions energy: -191.001 where: short stacking energy: -92.389 Base-Backbone interact. energy: -0.064 local terms energy: -102.519389 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -26.408 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: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -289.994799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.994799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.994799 (E_RNA) where: Base-Base interactions energy: -194.228 where: short stacking energy: -96.135 Base-Backbone interact. energy: -0.006 local terms energy: -95.760736 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -27.682 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -255.410209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.410209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.410209 (E_RNA) where: Base-Base interactions energy: -162.358 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.273 local terms energy: -92.779106 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -11.919 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: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -192.954091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.954091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.954091 (E_RNA) where: Base-Base interactions energy: -119.712 where: short stacking energy: -63.921 Base-Backbone interact. energy: -1.082 local terms energy: -72.160771 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -8.787 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -181.057841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.057841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.057841 (E_RNA) where: Base-Base interactions energy: -110.117 where: short stacking energy: -51.792 Base-Backbone interact. energy: -0.139 local terms energy: -70.802387 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -10.096 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -105.358854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.358854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.358854 (E_RNA) where: Base-Base interactions energy: -37.317 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.133 local terms energy: -67.909246 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: 3.417 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -105.636507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.636507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.636507 (E_RNA) where: Base-Base interactions energy: -39.725 where: short stacking energy: -36.317 Base-Backbone interact. energy: -0.244 local terms energy: -65.668314 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -3.659 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: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -335.287074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.287074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.287074 (E_RNA) where: Base-Base interactions energy: -225.344 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.622 local terms energy: -109.321434 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -29.481 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -325.254698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.254698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.254698 (E_RNA) where: Base-Base interactions energy: -217.724 where: short stacking energy: -99.134 Base-Backbone interact. energy: -0.014 local terms energy: -107.516444 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -27.059 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -324.606348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.606348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.606348 (E_RNA) where: Base-Base interactions energy: -218.401 where: short stacking energy: -98.896 Base-Backbone interact. energy: -0.106 local terms energy: -106.098827 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -23.259 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: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -299.177928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.177928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.177928 (E_RNA) where: Base-Base interactions energy: -197.948 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.116 local terms energy: -101.113888 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -29.909 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: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -294.667329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.667329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.667329 (E_RNA) where: Base-Base interactions energy: -197.846 where: short stacking energy: -93.956 Base-Backbone interact. energy: 1.183 local terms energy: -98.003704 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -27.559 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: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -271.351707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.351707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.351707 (E_RNA) where: Base-Base interactions energy: -185.632 where: short stacking energy: -81.099 Base-Backbone interact. energy: -0.492 local terms energy: -85.227484 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -18.895 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -201.086098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.086098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.086098 (E_RNA) where: Base-Base interactions energy: -120.394 where: short stacking energy: -70.519 Base-Backbone interact. energy: -0.037 local terms energy: -80.655978 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -13.279 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -187.555923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.555923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.555923 (E_RNA) where: Base-Base interactions energy: -114.380 where: short stacking energy: -67.614 Base-Backbone interact. energy: 0.285 local terms energy: -73.461040 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -14.139 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: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -113.234648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.234648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.234648 (E_RNA) where: Base-Base interactions energy: -41.024 where: short stacking energy: -33.419 Base-Backbone interact. energy: -1.419 local terms energy: -70.791573 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: 2.403 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: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -116.828091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.828091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.828091 (E_RNA) where: Base-Base interactions energy: -48.762 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.044 local terms energy: -68.022712 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -8.331 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: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -336.787725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.787725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.787725 (E_RNA) where: Base-Base interactions energy: -229.967 where: short stacking energy: -95.680 Base-Backbone interact. energy: -0.010 local terms energy: -106.811062 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -29.245 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -336.253254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.253254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.253254 (E_RNA) where: Base-Base interactions energy: -225.752 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.418 local terms energy: -110.083623 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -32.589 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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -299.311305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.311305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.311305 (E_RNA) where: Base-Base interactions energy: -195.132 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.058 local terms energy: -104.121185 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -23.118 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: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -294.622342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.622342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.622342 (E_RNA) where: Base-Base interactions energy: -194.651 where: short stacking energy: -85.769 Base-Backbone interact. energy: -0.018 local terms energy: -99.953472 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -25.939 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: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -270.898736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.898736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.898736 (E_RNA) where: Base-Base interactions energy: -170.994 where: short stacking energy: -78.434 Base-Backbone interact. energy: -0.187 local terms energy: -99.717916 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -24.035 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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -287.678296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.678296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.678296 (E_RNA) where: Base-Base interactions energy: -199.183 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.815 local terms energy: -87.680516 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -16.180 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: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -191.962000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.962000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.962000 (E_RNA) where: Base-Base interactions energy: -121.361 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.029 local terms energy: -70.571778 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -11.783 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -121.160099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.160099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.160099 (E_RNA) where: Base-Base interactions energy: -53.038 where: short stacking energy: -50.709 Base-Backbone interact. energy: -0.147 local terms energy: -67.974504 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -9.525 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -5.436 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -197.685210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.685210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.685210 (E_RNA) where: Base-Base interactions energy: -114.737 where: short stacking energy: -69.537 Base-Backbone interact. energy: -0.586 local terms energy: -82.361957 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -14.914 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -114.911466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.911466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.911466 (E_RNA) where: Base-Base interactions energy: -50.937 where: short stacking energy: -50.937 Base-Backbone interact. energy: -0.262 local terms energy: -63.712996 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -4.915 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -339.335598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.335598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.335598 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -98.559 Base-Backbone interact. energy: -0.137 local terms energy: -110.601324 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -26.291 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: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -338.541153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.541153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.541153 (E_RNA) where: Base-Base interactions energy: -227.607 where: short stacking energy: -111.407 Base-Backbone interact. energy: 1.117 local terms energy: -112.050757 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -31.172 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: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -309.254142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.254142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.254142 (E_RNA) where: Base-Base interactions energy: -204.489 where: short stacking energy: -96.992 Base-Backbone interact. energy: -0.132 local terms energy: -104.633105 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -25.442 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -292.771341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.771341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.771341 (E_RNA) where: Base-Base interactions energy: -198.122 where: short stacking energy: -87.955 Base-Backbone interact. energy: -0.111 local terms energy: -94.538372 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -23.469 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: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -282.302351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.302351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.302351 (E_RNA) where: Base-Base interactions energy: -180.886 where: short stacking energy: -81.124 Base-Backbone interact. energy: -1.277 local terms energy: -100.138941 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -20.999 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -265.168496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.168496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.168496 (E_RNA) where: Base-Base interactions energy: -181.244 where: short stacking energy: -70.592 Base-Backbone interact. energy: -0.677 local terms energy: -83.247199 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -17.734 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -192.760641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.760641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.760641 (E_RNA) where: Base-Base interactions energy: -121.004 where: short stacking energy: -69.338 Base-Backbone interact. energy: -0.325 local terms energy: -71.431103 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -11.195 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: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -120.898686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.898686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.898686 (E_RNA) where: Base-Base interactions energy: -39.361 where: short stacking energy: -39.361 Base-Backbone interact. energy: 1.124 local terms energy: -82.661489 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -9.367 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: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -200.406901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.406901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.406901 (E_RNA) where: Base-Base interactions energy: -115.943 where: short stacking energy: -59.346 Base-Backbone interact. energy: -0.947 local terms energy: -83.516746 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -7.895 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -107.805630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.805630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.805630 (E_RNA) where: Base-Base interactions energy: -52.042 where: short stacking energy: -42.136 Base-Backbone interact. energy: -0.446 local terms energy: -55.317738 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: 0.482 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -334.600877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.600877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.600877 (E_RNA) where: Base-Base interactions energy: -228.433 where: short stacking energy: -100.125 Base-Backbone interact. energy: -1.504 local terms energy: -104.663947 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -30.415 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -308.550225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.550225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.550225 (E_RNA) where: Base-Base interactions energy: -199.141 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.605 local terms energy: -108.804346 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -29.962 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: 317 Temperature: 1.000000 Total energy: -335.523398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.523398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.523398 (E_RNA) where: Base-Base interactions energy: -231.647 where: short stacking energy: -105.123 Base-Backbone interact. energy: -0.298 local terms energy: -103.578456 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -29.677 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: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -305.715550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.715550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.715550 (E_RNA) where: Base-Base interactions energy: -196.316 where: short stacking energy: -97.340 Base-Backbone interact. energy: -0.643 local terms energy: -108.755699 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -32.128 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: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -300.765425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.765425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.765425 (E_RNA) where: Base-Base interactions energy: -202.040 where: short stacking energy: -102.162 Base-Backbone interact. energy: -0.611 local terms energy: -98.115001 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -26.959 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: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -275.575051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.575051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.575051 (E_RNA) where: Base-Base interactions energy: -191.401 where: short stacking energy: -74.658 Base-Backbone interact. energy: -0.203 local terms energy: -83.970751 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -16.521 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: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -189.128690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.128690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.128690 (E_RNA) where: Base-Base interactions energy: -116.618 where: short stacking energy: -69.186 Base-Backbone interact. energy: -1.878 local terms energy: -70.633100 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -6.357 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -203.500490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.500490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.500490 (E_RNA) where: Base-Base interactions energy: -105.170 where: short stacking energy: -59.841 Base-Backbone interact. energy: -0.157 local terms energy: -98.173298 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -15.790 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: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -108.238571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.238571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.238571 (E_RNA) where: Base-Base interactions energy: -38.280 where: short stacking energy: -30.561 Base-Backbone interact. energy: -0.461 local terms energy: -69.497196 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -5.342 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: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -118.440460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.440460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.440460 (E_RNA) where: Base-Base interactions energy: -57.255 where: short stacking energy: -34.873 Base-Backbone interact. energy: 0.376 local terms energy: -61.561295 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -3.996 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -342.854768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.854768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.854768 (E_RNA) where: Base-Base interactions energy: -225.453 where: short stacking energy: -105.456 Base-Backbone interact. energy: -0.294 local terms energy: -117.107388 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -31.498 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: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -307.934393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.934393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.934393 (E_RNA) where: Base-Base interactions energy: -204.805 where: short stacking energy: -96.293 Base-Backbone interact. energy: 0.435 local terms energy: -103.563611 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -25.854 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: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -326.447025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.447025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.447025 (E_RNA) where: Base-Base interactions energy: -218.772 where: short stacking energy: -96.135 Base-Backbone interact. energy: -0.021 local terms energy: -107.654291 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -27.790 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: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -317.577033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.577033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.577033 (E_RNA) where: Base-Base interactions energy: -217.058 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.080 local terms energy: -100.439755 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -23.952 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -297.076971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.076971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.076971 (E_RNA) where: Base-Base interactions energy: -196.156 where: short stacking energy: -81.496 Base-Backbone interact. energy: -0.336 local terms energy: -100.584935 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -20.344 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -280.063575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.063575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.063575 (E_RNA) where: Base-Base interactions energy: -180.638 where: short stacking energy: -88.813 Base-Backbone interact. energy: -0.437 local terms energy: -98.988052 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -24.394 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: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -212.909799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.909799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.909799 (E_RNA) where: Base-Base interactions energy: -125.554 where: short stacking energy: -75.265 Base-Backbone interact. energy: -0.392 local terms energy: -86.963603 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -19.451 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -179.848634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.848634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.848634 (E_RNA) where: Base-Base interactions energy: -106.416 where: short stacking energy: -57.543 Base-Backbone interact. energy: 1.929 local terms energy: -75.361882 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -4.640 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: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -110.934156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.934156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.934156 (E_RNA) where: Base-Base interactions energy: -51.337 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.285 local terms energy: -59.311916 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -3.186 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: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -128.749114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.749114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.749114 (E_RNA) where: Base-Base interactions energy: -47.955 where: short stacking energy: -39.023 Base-Backbone interact. energy: -0.051 local terms energy: -80.743697 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -8.883 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: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -345.923965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.923965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.923965 (E_RNA) where: Base-Base interactions energy: -231.259 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.160 local terms energy: -114.504773 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -29.399 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: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -329.121991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.121991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.121991 (E_RNA) where: Base-Base interactions energy: -226.695 where: short stacking energy: -103.029 Base-Backbone interact. energy: -0.041 local terms energy: -102.386154 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -24.551 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -296.758506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.758506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.758506 (E_RNA) where: Base-Base interactions energy: -196.228 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.104 local terms energy: -100.426771 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -24.844 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: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -298.453038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.453038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.453038 (E_RNA) where: Base-Base interactions energy: -211.886 where: short stacking energy: -85.669 Base-Backbone interact. energy: -0.215 local terms energy: -86.351738 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -17.401 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -311.599282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.599282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.599282 (E_RNA) where: Base-Base interactions energy: -206.189 where: short stacking energy: -93.041 Base-Backbone interact. energy: 1.449 local terms energy: -106.858704 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -26.375 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: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -287.910171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.910171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.910171 (E_RNA) where: Base-Base interactions energy: -191.782 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.032 local terms energy: -96.095789 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -27.620 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: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -194.760158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.760158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.760158 (E_RNA) where: Base-Base interactions energy: -114.144 where: short stacking energy: -64.657 Base-Backbone interact. energy: -0.384 local terms energy: -80.232676 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -11.119 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: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -181.163539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.163539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.163539 (E_RNA) where: Base-Base interactions energy: -102.964 where: short stacking energy: -55.905 Base-Backbone interact. energy: -0.705 local terms energy: -77.494765 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -8.683 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -116.548207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.548207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.548207 (E_RNA) where: Base-Base interactions energy: -47.221 where: short stacking energy: -41.974 Base-Backbone interact. energy: 0.914 local terms energy: -70.241537 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -9.708 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -6.303 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: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -96.966580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.966580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.966580 (E_RNA) where: Base-Base interactions energy: -42.812 where: short stacking energy: -42.812 Base-Backbone interact. energy: 1.830 local terms energy: -55.984148 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -0.761 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: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -342.082631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.082631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.082631 (E_RNA) where: Base-Base interactions energy: -238.649 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.081 local terms energy: -103.352600 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -27.217 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -336.937472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.937472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.937472 (E_RNA) where: Base-Base interactions energy: -227.628 where: short stacking energy: -106.808 Base-Backbone interact. energy: -0.106 local terms energy: -109.203587 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -29.733 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -310.285431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.285431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.285431 (E_RNA) where: Base-Base interactions energy: -218.651 where: short stacking energy: -92.588 Base-Backbone interact. energy: -0.362 local terms energy: -91.272004 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -25.326 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -303.799661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.799661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.799661 (E_RNA) where: Base-Base interactions energy: -193.096 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.029 local terms energy: -110.674776 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -29.866 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: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -312.069220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.069220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.069220 (E_RNA) where: Base-Base interactions energy: -210.514 where: short stacking energy: -103.762 Base-Backbone interact. energy: -0.018 local terms energy: -101.537082 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -33.769 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -268.600757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.600757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.600757 (E_RNA) where: Base-Base interactions energy: -169.679 where: short stacking energy: -79.519 Base-Backbone interact. energy: -0.203 local terms energy: -98.718682 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -24.464 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: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -196.066327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.066327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.066327 (E_RNA) where: Base-Base interactions energy: -121.302 where: short stacking energy: -73.230 Base-Backbone interact. energy: -0.274 local terms energy: -74.490429 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -17.571 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -196.902365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.902365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.902365 (E_RNA) where: Base-Base interactions energy: -114.561 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.178 local terms energy: -82.162932 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -13.441 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: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -108.020865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.020865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.020865 (E_RNA) where: Base-Base interactions energy: -44.881 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.141 local terms energy: -62.998651 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -3.867 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: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -102.774394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.774394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.774394 (E_RNA) where: Base-Base interactions energy: -36.331 where: short stacking energy: -27.753 Base-Backbone interact. energy: -0.411 local terms energy: -66.032753 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -0.150 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: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -334.117213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.117213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.117213 (E_RNA) where: Base-Base interactions energy: -221.154 where: short stacking energy: -93.516 Base-Backbone interact. energy: -0.684 local terms energy: -112.278663 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -26.123 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: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -342.616813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.616813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.616813 (E_RNA) where: Base-Base interactions energy: -233.178 where: short stacking energy: -100.558 Base-Backbone interact. energy: -0.678 local terms energy: -108.760794 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -32.001 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -312.915192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.915192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.915192 (E_RNA) where: Base-Base interactions energy: -218.012 where: short stacking energy: -91.866 Base-Backbone interact. energy: 1.613 local terms energy: -96.516102 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -25.615 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: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -304.820881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.820881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.820881 (E_RNA) where: Base-Base interactions energy: -202.570 where: short stacking energy: -89.980 Base-Backbone interact. energy: -0.308 local terms energy: -101.942595 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -27.503 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -285.693981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.693981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.693981 (E_RNA) where: Base-Base interactions energy: -200.808 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.070 local terms energy: -84.815843 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -22.269 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -290.398952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.398952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.398952 (E_RNA) where: Base-Base interactions energy: -211.134 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.808 local terms energy: -78.456167 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -15.321 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: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -207.595814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.595814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.595814 (E_RNA) where: Base-Base interactions energy: -118.014 where: short stacking energy: -65.225 Base-Backbone interact. energy: 2.740 local terms energy: -92.322415 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -15.565 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: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -196.079255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.079255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.079255 (E_RNA) where: Base-Base interactions energy: -112.123 where: short stacking energy: -63.634 Base-Backbone interact. energy: -0.395 local terms energy: -83.561166 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -20.699 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: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -119.262962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.262962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.262962 (E_RNA) where: Base-Base interactions energy: -54.140 where: short stacking energy: -46.829 Base-Backbone interact. energy: 0.265 local terms energy: -65.387724 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -5.941 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -121.307576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.307576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.307576 (E_RNA) where: Base-Base interactions energy: -49.008 where: short stacking energy: -43.619 Base-Backbone interact. energy: -2.201 local terms energy: -70.098844 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -9.070 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: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -338.656969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.656969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.656969 (E_RNA) where: Base-Base interactions energy: -221.216 where: short stacking energy: -104.012 Base-Backbone interact. energy: -0.068 local terms energy: -117.372481 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -31.593 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: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -331.698210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.698210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.698210 (E_RNA) where: Base-Base interactions energy: -223.165 where: short stacking energy: -84.751 Base-Backbone interact. energy: -0.349 local terms energy: -108.184256 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -22.681 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -315.575538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.575538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.575538 (E_RNA) where: Base-Base interactions energy: -219.669 where: short stacking energy: -90.588 Base-Backbone interact. energy: -0.362 local terms energy: -95.544342 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -23.884 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: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -317.915366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.915366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.915366 (E_RNA) where: Base-Base interactions energy: -221.366 where: short stacking energy: -98.318 Base-Backbone interact. energy: -0.063 local terms energy: -96.486078 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -28.734 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: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -285.554007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.554007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.554007 (E_RNA) where: Base-Base interactions energy: -190.722 where: short stacking energy: -96.825 Base-Backbone interact. energy: -0.236 local terms energy: -94.596818 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -23.249 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: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -292.807431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.807431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.807431 (E_RNA) where: Base-Base interactions energy: -207.354 where: short stacking energy: -84.671 Base-Backbone interact. energy: 0.960 local terms energy: -86.413971 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -22.661 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -194.214828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.214828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.214828 (E_RNA) where: Base-Base interactions energy: -115.139 where: short stacking energy: -60.566 Base-Backbone interact. energy: -1.123 local terms energy: -77.952356 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -14.345 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: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -208.042470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.042470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.042470 (E_RNA) where: Base-Base interactions energy: -131.772 where: short stacking energy: -69.530 Base-Backbone interact. energy: -0.147 local terms energy: -76.123246 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -15.443 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: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -118.481037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.481037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.481037 (E_RNA) where: Base-Base interactions energy: -59.359 where: short stacking energy: -40.852 Base-Backbone interact. energy: -0.255 local terms energy: -58.867757 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -2.110 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -110.773905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.773905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.773905 (E_RNA) where: Base-Base interactions energy: -45.240 where: short stacking energy: -44.673 Base-Backbone interact. energy: -0.247 local terms energy: -65.286696 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -1.022 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -336.347155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.347155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.347155 (E_RNA) where: Base-Base interactions energy: -225.577 where: short stacking energy: -105.700 Base-Backbone interact. energy: -0.080 local terms energy: -110.691026 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -30.658 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -322.442206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.442206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.442206 (E_RNA) where: Base-Base interactions energy: -216.988 where: short stacking energy: -99.837 Base-Backbone interact. energy: -0.494 local terms energy: -104.959773 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -28.313 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: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -319.211865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.211865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.211865 (E_RNA) where: Base-Base interactions energy: -224.009 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.947 local terms energy: -94.255749 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -28.113 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -291.831926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.831926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.831926 (E_RNA) where: Base-Base interactions energy: -189.886 where: short stacking energy: -91.968 Base-Backbone interact. energy: -0.281 local terms energy: -101.664317 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -27.191 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: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -315.806647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.806647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.806647 (E_RNA) where: Base-Base interactions energy: -213.875 where: short stacking energy: -93.371 Base-Backbone interact. energy: -0.075 local terms energy: -101.856659 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -26.669 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: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -282.301434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.301434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.301434 (E_RNA) where: Base-Base interactions energy: -186.815 where: short stacking energy: -80.495 Base-Backbone interact. energy: -0.226 local terms energy: -95.260991 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -20.233 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: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -202.312720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.312720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.312720 (E_RNA) where: Base-Base interactions energy: -121.950 where: short stacking energy: -64.056 Base-Backbone interact. energy: -0.844 local terms energy: -79.518305 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -14.010 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -192.947588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.947588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.947588 (E_RNA) where: Base-Base interactions energy: -112.939 where: short stacking energy: -66.006 Base-Backbone interact. energy: -0.297 local terms energy: -79.710875 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -13.709 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -110.572371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.572371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.572371 (E_RNA) where: Base-Base interactions energy: -51.879 where: short stacking energy: -39.806 Base-Backbone interact. energy: 0.040 local terms energy: -58.733896 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -2.000 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -97.431551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.431551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.431551 (E_RNA) where: Base-Base interactions energy: -38.322 where: short stacking energy: -24.481 Base-Backbone interact. energy: -1.070 local terms energy: -58.039206 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: 3.650 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -332.839080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.839080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.839080 (E_RNA) where: Base-Base interactions energy: -219.618 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.307 local terms energy: -112.913277 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -31.801 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: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -330.605887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.605887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.605887 (E_RNA) where: Base-Base interactions energy: -222.017 where: short stacking energy: -103.014 Base-Backbone interact. energy: -1.007 local terms energy: -107.581787 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -31.964 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -295.458115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.458115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.458115 (E_RNA) where: Base-Base interactions energy: -199.771 where: short stacking energy: -83.327 Base-Backbone interact. energy: -0.562 local terms energy: -95.125649 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -19.842 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -299.898142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.898142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.898142 (E_RNA) where: Base-Base interactions energy: -195.266 where: short stacking energy: -93.649 Base-Backbone interact. energy: -0.542 local terms energy: -104.089945 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -28.549 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -275.075540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.075540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.075540 (E_RNA) where: Base-Base interactions energy: -173.137 where: short stacking energy: -85.670 Base-Backbone interact. energy: 3.080 local terms energy: -105.018797 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -24.829 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: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -278.579276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.579276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.579276 (E_RNA) where: Base-Base interactions energy: -185.527 where: short stacking energy: -74.474 Base-Backbone interact. energy: 0.968 local terms energy: -94.020243 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -18.633 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -201.458255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.458255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.458255 (E_RNA) where: Base-Base interactions energy: -120.486 where: short stacking energy: -59.147 Base-Backbone interact. energy: -0.477 local terms energy: -80.495317 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -8.601 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: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -179.500432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.500432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.500432 (E_RNA) where: Base-Base interactions energy: -95.967 where: short stacking energy: -54.197 Base-Backbone interact. energy: -0.013 local terms energy: -83.520991 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -12.194 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -113.946812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.946812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.946812 (E_RNA) where: Base-Base interactions energy: -45.479 where: short stacking energy: -45.479 Base-Backbone interact. energy: -0.201 local terms energy: -68.267147 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -7.789 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -111.866212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.866212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.866212 (E_RNA) where: Base-Base interactions energy: -39.539 where: short stacking energy: -32.394 Base-Backbone interact. energy: -0.480 local terms energy: -71.847247 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -0.199 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: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -327.477182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.477182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.477182 (E_RNA) where: Base-Base interactions energy: -215.779 where: short stacking energy: -102.608 Base-Backbone interact. energy: -0.118 local terms energy: -111.579413 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -29.313 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -335.126716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.126716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.126716 (E_RNA) where: Base-Base interactions energy: -221.486 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.055 local terms energy: -113.585306 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -32.365 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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -293.963624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.963624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.963624 (E_RNA) where: Base-Base interactions energy: -189.270 where: short stacking energy: -91.301 Base-Backbone interact. energy: -0.265 local terms energy: -104.428092 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -25.432 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -302.318795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.318795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.318795 (E_RNA) where: Base-Base interactions energy: -199.770 where: short stacking energy: -87.593 Base-Backbone interact. energy: -0.017 local terms energy: -102.532449 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -24.726 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: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -311.526397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.526397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.526397 (E_RNA) where: Base-Base interactions energy: -208.125 where: short stacking energy: -90.601 Base-Backbone interact. energy: -0.456 local terms energy: -102.945829 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -26.994 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -279.974709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.974709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.974709 (E_RNA) where: Base-Base interactions energy: -192.781 where: short stacking energy: -87.001 Base-Backbone interact. energy: 0.406 local terms energy: -87.599702 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -23.504 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: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -197.498678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.498678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.498678 (E_RNA) where: Base-Base interactions energy: -123.851 where: short stacking energy: -64.752 Base-Backbone interact. energy: -1.049 local terms energy: -72.599140 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -10.042 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: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -191.338442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.338442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.338442 (E_RNA) where: Base-Base interactions energy: -119.969 where: short stacking energy: -71.971 Base-Backbone interact. energy: -0.217 local terms energy: -71.152429 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -10.502 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: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -107.030087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.030087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.030087 (E_RNA) where: Base-Base interactions energy: -46.623 where: short stacking energy: -31.480 Base-Backbone interact. energy: 0.580 local terms energy: -60.987393 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: 4.868 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -125.540013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.540013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.540013 (E_RNA) where: Base-Base interactions energy: -58.805 where: short stacking energy: -43.534 Base-Backbone interact. energy: 0.458 local terms energy: -67.193071 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -1.190 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -338.821160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.821160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.821160 (E_RNA) where: Base-Base interactions energy: -231.977 where: short stacking energy: -101.342 Base-Backbone interact. energy: -0.338 local terms energy: -106.506093 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -28.717 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: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -314.815436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.815436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.815436 (E_RNA) where: Base-Base interactions energy: -215.410 where: short stacking energy: -86.311 Base-Backbone interact. energy: -0.045 local terms energy: -99.360177 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -20.791 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: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -312.926874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.926874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.926874 (E_RNA) where: Base-Base interactions energy: -206.116 where: short stacking energy: -86.203 Base-Backbone interact. energy: -1.017 local terms energy: -105.793926 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -23.663 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: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -306.421043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.421043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.421043 (E_RNA) where: Base-Base interactions energy: -205.136 where: short stacking energy: -95.694 Base-Backbone interact. energy: 1.105 local terms energy: -102.390533 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -25.639 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: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -294.098676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.098676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.098676 (E_RNA) where: Base-Base interactions energy: -193.433 where: short stacking energy: -87.022 Base-Backbone interact. energy: -0.052 local terms energy: -100.613479 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -25.319 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -307.486715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.486715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.486715 (E_RNA) where: Base-Base interactions energy: -207.712 where: short stacking energy: -95.426 Base-Backbone interact. energy: -0.006 local terms energy: -99.768608 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -27.189 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -177.916836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.916836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.916836 (E_RNA) where: Base-Base interactions energy: -100.597 where: short stacking energy: -57.716 Base-Backbone interact. energy: 1.084 local terms energy: -78.403782 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -6.783 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -194.598442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.598442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.598442 (E_RNA) where: Base-Base interactions energy: -118.596 where: short stacking energy: -68.890 Base-Backbone interact. energy: 1.173 local terms energy: -77.176157 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -17.872 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -112.374067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.374067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.374067 (E_RNA) where: Base-Base interactions energy: -52.154 where: short stacking energy: -50.430 Base-Backbone interact. energy: -0.061 local terms energy: -60.158605 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: 0.699 tors. eta vs tors. theta energy: -5.696 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -105.878784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.878784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.878784 (E_RNA) where: Base-Base interactions energy: -42.274 where: short stacking energy: -42.274 Base-Backbone interact. energy: -0.220 local terms energy: -63.385342 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -4.406 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: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -336.892330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.892330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.892330 (E_RNA) where: Base-Base interactions energy: -235.620 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.204 local terms energy: -101.068310 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -30.907 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: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -315.963754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.963754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.963754 (E_RNA) where: Base-Base interactions energy: -213.461 where: short stacking energy: -86.570 Base-Backbone interact. energy: -0.081 local terms energy: -102.421499 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -20.104 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -321.170797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.170797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.170797 (E_RNA) where: Base-Base interactions energy: -219.456 where: short stacking energy: -103.457 Base-Backbone interact. energy: -0.942 local terms energy: -100.772721 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -25.817 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -300.759955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.759955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.759955 (E_RNA) where: Base-Base interactions energy: -196.556 where: short stacking energy: -99.099 Base-Backbone interact. energy: -0.047 local terms energy: -104.157621 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -24.934 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: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -296.214507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.214507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.214507 (E_RNA) where: Base-Base interactions energy: -204.948 where: short stacking energy: -79.636 Base-Backbone interact. energy: -0.709 local terms energy: -90.557915 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -27.000 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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -312.753885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.753885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.753885 (E_RNA) where: Base-Base interactions energy: -204.191 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.141 local terms energy: -108.422162 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -29.809 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -176.765514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.765514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.765514 (E_RNA) where: Base-Base interactions energy: -99.462 where: short stacking energy: -62.406 Base-Backbone interact. energy: -0.129 local terms energy: -77.174698 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -9.573 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -113.392690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.392690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.392690 (E_RNA) where: Base-Base interactions energy: -52.738 where: short stacking energy: -49.267 Base-Backbone interact. energy: -0.307 local terms energy: -60.347793 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -5.176 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: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -179.892765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.892765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.892765 (E_RNA) where: Base-Base interactions energy: -110.131 where: short stacking energy: -56.031 Base-Backbone interact. energy: -1.132 local terms energy: -68.629812 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -7.141 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: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -108.791825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.791825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.791825 (E_RNA) where: Base-Base interactions energy: -55.930 where: short stacking energy: -30.547 Base-Backbone interact. energy: -0.305 local terms energy: -52.557194 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: 3.026 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: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -330.404539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.404539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.404539 (E_RNA) where: Base-Base interactions energy: -223.308 where: short stacking energy: -97.955 Base-Backbone interact. energy: 0.230 local terms energy: -107.326009 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -28.515 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -310.986882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.986882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.986882 (E_RNA) where: Base-Base interactions energy: -216.467 where: short stacking energy: -82.329 Base-Backbone interact. energy: -0.718 local terms energy: -93.802223 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -18.194 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: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -296.280295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.280295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.280295 (E_RNA) where: Base-Base interactions energy: -194.124 where: short stacking energy: -90.711 Base-Backbone interact. energy: -0.830 local terms energy: -101.326273 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -23.293 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: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -303.705627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.705627 (E_RNA) where: Base-Base interactions energy: -209.342 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.166 local terms energy: -94.196957 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -23.831 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -318.478885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.478885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.478885 (E_RNA) where: Base-Base interactions energy: -222.643 where: short stacking energy: -98.763 Base-Backbone interact. energy: 0.661 local terms energy: -96.496973 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -23.641 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -301.609432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.609432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.609432 (E_RNA) where: Base-Base interactions energy: -206.470 where: short stacking energy: -81.247 Base-Backbone interact. energy: 0.332 local terms energy: -95.471482 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -21.971 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -131.104267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.104267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.104267 (E_RNA) where: Base-Base interactions energy: -64.827 where: short stacking energy: -50.056 Base-Backbone interact. energy: -0.754 local terms energy: -65.523141 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -6.576 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: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -151.284000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.284000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.284000 (E_RNA) where: Base-Base interactions energy: -78.870 where: short stacking energy: -47.269 Base-Backbone interact. energy: -0.589 local terms energy: -71.824996 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -7.511 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -173.973719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.973719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.973719 (E_RNA) where: Base-Base interactions energy: -96.443 where: short stacking energy: -47.333 Base-Backbone interact. energy: -0.260 local terms energy: -77.269900 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -12.267 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: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -114.133011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.133011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.133011 (E_RNA) where: Base-Base interactions energy: -38.860 where: short stacking energy: -33.031 Base-Backbone interact. energy: -0.797 local terms energy: -74.476723 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: 0.612 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: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -336.714619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.714619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.714619 (E_RNA) where: Base-Base interactions energy: -227.871 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.019 local terms energy: -108.824260 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -28.862 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -313.734123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.734123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.734123 (E_RNA) where: Base-Base interactions energy: -214.344 where: short stacking energy: -98.617 Base-Backbone interact. energy: -0.056 local terms energy: -99.333499 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -24.412 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -303.406733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.406733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.406733 (E_RNA) where: Base-Base interactions energy: -202.804 where: short stacking energy: -96.292 Base-Backbone interact. energy: -0.401 local terms energy: -100.202183 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -24.825 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: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -316.254750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.254750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.254750 (E_RNA) where: Base-Base interactions energy: -213.875 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.413 local terms energy: -101.966600 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -26.198 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -303.848340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.848340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.848340 (E_RNA) where: Base-Base interactions energy: -206.932 where: short stacking energy: -97.117 Base-Backbone interact. energy: -0.125 local terms energy: -96.791595 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -27.292 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: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -296.996828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.996828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.996828 (E_RNA) where: Base-Base interactions energy: -203.819 where: short stacking energy: -81.226 Base-Backbone interact. energy: 0.129 local terms energy: -93.307502 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -20.839 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -138.747612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.747612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.747612 (E_RNA) where: Base-Base interactions energy: -67.947 where: short stacking energy: -57.897 Base-Backbone interact. energy: -0.294 local terms energy: -70.506493 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -10.959 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -197.205377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.205377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.205377 (E_RNA) where: Base-Base interactions energy: -126.479 where: short stacking energy: -69.472 Base-Backbone interact. energy: 0.164 local terms energy: -70.891095 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -14.936 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: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -174.835818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.835818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.835818 (E_RNA) where: Base-Base interactions energy: -105.872 where: short stacking energy: -60.570 Base-Backbone interact. energy: -0.146 local terms energy: -68.817205 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -1.966 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: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -108.971476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.971476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.971476 (E_RNA) where: Base-Base interactions energy: -41.680 where: short stacking energy: -37.108 Base-Backbone interact. energy: 0.130 local terms energy: -67.421542 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: 0.031 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: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -313.397288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.397288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.397288 (E_RNA) where: Base-Base interactions energy: -216.750 where: short stacking energy: -101.880 Base-Backbone interact. energy: -0.142 local terms energy: -96.505620 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -22.824 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: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -347.180894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.180894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.180894 (E_RNA) where: Base-Base interactions energy: -232.195 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.016 local terms energy: -114.970395 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -32.097 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: 330 Temperature: 1.000000 Total energy: -326.575103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.575103 (E_RNA) where: Base-Base interactions energy: -225.682 where: short stacking energy: -97.388 Base-Backbone interact. energy: -0.003 local terms energy: -100.890760 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -22.494 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: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -296.272556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.272556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.272556 (E_RNA) where: Base-Base interactions energy: -198.707 where: short stacking energy: -95.628 Base-Backbone interact. energy: -0.088 local terms energy: -97.477646 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -26.366 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: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -284.062277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.062277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.062277 (E_RNA) where: Base-Base interactions energy: -180.662 where: short stacking energy: -98.526 Base-Backbone interact. energy: -0.106 local terms energy: -103.293945 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -28.090 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: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -286.895664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.895664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.895664 (E_RNA) where: Base-Base interactions energy: -199.123 where: short stacking energy: -105.737 Base-Backbone interact. energy: -0.018 local terms energy: -87.754644 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -28.955 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: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -208.460525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.460525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.460525 (E_RNA) where: Base-Base interactions energy: -134.240 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.078 local terms energy: -74.142503 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -16.277 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: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -135.477940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.477940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.477940 (E_RNA) where: Base-Base interactions energy: -61.597 where: short stacking energy: -57.068 Base-Backbone interact. energy: -0.329 local terms energy: -73.552637 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -5.772 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: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -191.596457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.596457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.596457 (E_RNA) where: Base-Base interactions energy: -110.720 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.127 local terms energy: -80.750335 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -17.854 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: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -122.033674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.033674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.033674 (E_RNA) where: Base-Base interactions energy: -50.959 where: short stacking energy: -26.974 Base-Backbone interact. energy: -1.537 local terms energy: -69.537698 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -1.964 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -318.621743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.621743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.621743 (E_RNA) where: Base-Base interactions energy: -211.375 where: short stacking energy: -90.857 Base-Backbone interact. energy: 0.853 local terms energy: -108.100303 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -26.846 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: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -341.184906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.184906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.184906 (E_RNA) where: Base-Base interactions energy: -233.128 where: short stacking energy: -108.636 Base-Backbone interact. energy: -0.097 local terms energy: -107.960101 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -32.552 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: 331 Temperature: 1.000000 Total energy: -332.252088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.252088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.252088 (E_RNA) where: Base-Base interactions energy: -228.284 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.125 local terms energy: -103.843394 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -28.639 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: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -297.879182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.879182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.879182 (E_RNA) where: Base-Base interactions energy: -195.453 where: short stacking energy: -87.255 Base-Backbone interact. energy: -0.243 local terms energy: -102.183256 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -27.390 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: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -293.794813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.794813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.794813 (E_RNA) where: Base-Base interactions energy: -191.230 where: short stacking energy: -100.748 Base-Backbone interact. energy: -0.012 local terms energy: -102.553698 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -27.290 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: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -280.399844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.399844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.399844 (E_RNA) where: Base-Base interactions energy: -185.210 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.049 local terms energy: -95.140658 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -25.922 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: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -190.484572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.484572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.484572 (E_RNA) where: Base-Base interactions energy: -107.981 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.440 local terms energy: -82.063740 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -11.082 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: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -177.548056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.548056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.548056 (E_RNA) where: Base-Base interactions energy: -108.516 where: short stacking energy: -61.958 Base-Backbone interact. energy: 1.553 local terms energy: -70.585095 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -10.162 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: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -104.120557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.120557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.120557 (E_RNA) where: Base-Base interactions energy: -40.029 where: short stacking energy: -39.621 Base-Backbone interact. energy: -0.089 local terms energy: -64.002290 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -6.622 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -101.180982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.180982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.180982 (E_RNA) where: Base-Base interactions energy: -36.698 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.197 local terms energy: -64.285301 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -1.234 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: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -335.901273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.901273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.901273 (E_RNA) where: Base-Base interactions energy: -227.882 where: short stacking energy: -98.521 Base-Backbone interact. energy: -1.179 local terms energy: -106.839857 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -26.269 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: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -324.729165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.729165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.729165 (E_RNA) where: Base-Base interactions energy: -220.383 where: short stacking energy: -98.910 Base-Backbone interact. energy: -0.040 local terms energy: -104.306251 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -27.119 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: 332 Temperature: 1.000000 Total energy: -337.003623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.003623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.003623 (E_RNA) where: Base-Base interactions energy: -232.934 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.239 local terms energy: -103.830502 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -30.766 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -285.321969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.321969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.321969 (E_RNA) where: Base-Base interactions energy: -186.147 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.124 local terms energy: -99.051389 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -23.246 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -279.440940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.440940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440940 (E_RNA) where: Base-Base interactions energy: -186.047 where: short stacking energy: -81.982 Base-Backbone interact. energy: -0.156 local terms energy: -93.237813 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -20.740 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -278.470010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.470010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.470010 (E_RNA) where: Base-Base interactions energy: -173.836 where: short stacking energy: -72.255 Base-Backbone interact. energy: -0.489 local terms energy: -104.144992 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -26.644 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -192.633577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.633577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.633577 (E_RNA) where: Base-Base interactions energy: -111.021 where: short stacking energy: -64.279 Base-Backbone interact. energy: 1.380 local terms energy: -82.992292 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -11.832 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -132.928555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.928555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.928555 (E_RNA) where: Base-Base interactions energy: -56.042 where: short stacking energy: -37.699 Base-Backbone interact. energy: 0.494 local terms energy: -77.380961 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -10.715 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -135.756455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.756455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.756455 (E_RNA) where: Base-Base interactions energy: -66.989 where: short stacking energy: -36.144 Base-Backbone interact. energy: 0.377 local terms energy: -69.144689 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -4.295 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: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -102.414015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.414015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.414015 (E_RNA) where: Base-Base interactions energy: -42.231 where: short stacking energy: -38.113 Base-Backbone interact. energy: 0.614 local terms energy: -60.796365 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: 1.345 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -344.016056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.016056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.016056 (E_RNA) where: Base-Base interactions energy: -230.538 where: short stacking energy: -102.576 Base-Backbone interact. energy: -0.006 local terms energy: -113.471930 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -31.041 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: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -323.352941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.352941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.352941 (E_RNA) where: Base-Base interactions energy: -220.452 where: short stacking energy: -91.980 Base-Backbone interact. energy: -0.761 local terms energy: -102.139661 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -23.181 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -308.445057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.445057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.445057 (E_RNA) where: Base-Base interactions energy: -210.406 where: short stacking energy: -102.871 Base-Backbone interact. energy: -0.191 local terms energy: -97.848749 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -9.985 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -29.410 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: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -290.246870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.246870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.246870 (E_RNA) where: Base-Base interactions energy: -187.045 where: short stacking energy: -87.262 Base-Backbone interact. energy: -0.630 local terms energy: -102.571224 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -22.796 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -298.016690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.016690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.016690 (E_RNA) where: Base-Base interactions energy: -189.045 where: short stacking energy: -89.051 Base-Backbone interact. energy: -0.210 local terms energy: -108.761519 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -28.646 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -256.847060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.847060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.847060 (E_RNA) where: Base-Base interactions energy: -175.783 where: short stacking energy: -79.559 Base-Backbone interact. energy: 0.052 local terms energy: -81.116383 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -17.004 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -198.812679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.812679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.812679 (E_RNA) where: Base-Base interactions energy: -109.909 where: short stacking energy: -66.417 Base-Backbone interact. energy: -0.129 local terms energy: -88.774726 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -12.102 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: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -180.492186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.492186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.492186 (E_RNA) where: Base-Base interactions energy: -110.442 where: short stacking energy: -56.620 Base-Backbone interact. energy: -0.317 local terms energy: -69.733557 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -5.310 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: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -148.855581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.855581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.855581 (E_RNA) where: Base-Base interactions energy: -84.566 where: short stacking energy: -54.402 Base-Backbone interact. energy: -0.461 local terms energy: -63.828399 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -9.661 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: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -108.300341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.300341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.300341 (E_RNA) where: Base-Base interactions energy: -44.436 where: short stacking energy: -19.190 Base-Backbone interact. energy: -0.421 local terms energy: -63.443965 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -0.940 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -340.892420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.892420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.892420 (E_RNA) where: Base-Base interactions energy: -231.463 where: short stacking energy: -105.827 Base-Backbone interact. energy: -0.827 local terms energy: -108.602406 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -28.570 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -335.518280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.518280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.518280 (E_RNA) where: Base-Base interactions energy: -226.676 where: short stacking energy: -101.049 Base-Backbone interact. energy: -0.142 local terms energy: -108.700580 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -32.385 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: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -297.323736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.323736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.323736 (E_RNA) where: Base-Base interactions energy: -198.613 where: short stacking energy: -91.145 Base-Backbone interact. energy: -0.305 local terms energy: -98.405724 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -24.918 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: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -290.667039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.667039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.667039 (E_RNA) where: Base-Base interactions energy: -195.846 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.389 local terms energy: -94.431339 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -23.153 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -305.867359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.867359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.867359 (E_RNA) where: Base-Base interactions energy: -206.809 where: short stacking energy: -81.313 Base-Backbone interact. energy: -0.160 local terms energy: -98.898428 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -19.758 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -269.611586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.611586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.611586 (E_RNA) where: Base-Base interactions energy: -175.925 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.160 local terms energy: -93.526136 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -18.293 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: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -201.171726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.171726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.171726 (E_RNA) where: Base-Base interactions energy: -128.862 where: short stacking energy: -76.351 Base-Backbone interact. energy: -0.537 local terms energy: -71.773163 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -12.029 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: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -185.524102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.524102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.524102 (E_RNA) where: Base-Base interactions energy: -108.271 where: short stacking energy: -63.352 Base-Backbone interact. energy: -0.058 local terms energy: -77.194863 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -9.385 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -111.215021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.215021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.215021 (E_RNA) where: Base-Base interactions energy: -37.262 where: short stacking energy: -37.262 Base-Backbone interact. energy: -0.555 local terms energy: -73.398537 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -6.921 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: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -107.031810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.031810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.031810 (E_RNA) where: Base-Base interactions energy: -49.303 where: short stacking energy: -37.814 Base-Backbone interact. energy: 1.463 local terms energy: -59.191213 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -3.548 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: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -343.440179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.440179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.440179 (E_RNA) where: Base-Base interactions energy: -233.293 where: short stacking energy: -98.772 Base-Backbone interact. energy: -0.004 local terms energy: -110.143330 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -28.040 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: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -336.426364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.426364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.426364 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.843 local terms energy: -111.090649 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -28.845 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: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -301.750534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.750534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.750534 (E_RNA) where: Base-Base interactions energy: -200.415 where: short stacking energy: -100.504 Base-Backbone interact. energy: -0.520 local terms energy: -100.815013 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -26.054 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: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -314.867322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.867322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.867322 (E_RNA) where: Base-Base interactions energy: -214.821 where: short stacking energy: -94.183 Base-Backbone interact. energy: -0.218 local terms energy: -99.829035 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -26.768 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -284.591994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.591994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.591994 (E_RNA) where: Base-Base interactions energy: -186.036 where: short stacking energy: -96.860 Base-Backbone interact. energy: -0.005 local terms energy: -98.551427 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -25.062 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: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -199.242383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.242383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.242383 (E_RNA) where: Base-Base interactions energy: -118.132 where: short stacking energy: -57.603 Base-Backbone interact. energy: -0.253 local terms energy: -80.856921 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -13.169 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -271.387423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.387423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.387423 (E_RNA) where: Base-Base interactions energy: -188.928 where: short stacking energy: -78.243 Base-Backbone interact. energy: 2.415 local terms energy: -84.874090 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -27.022 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -197.180704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.180704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.180704 (E_RNA) where: Base-Base interactions energy: -117.860 where: short stacking energy: -66.794 Base-Backbone interact. energy: -0.113 local terms energy: -79.208439 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -16.660 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: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -114.310995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.310995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.310995 (E_RNA) where: Base-Base interactions energy: -51.854 where: short stacking energy: -31.014 Base-Backbone interact. energy: -0.412 local terms energy: -62.045008 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: 1.792 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -107.691464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.691464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.691464 (E_RNA) where: Base-Base interactions energy: -39.955 where: short stacking energy: -31.176 Base-Backbone interact. energy: -0.459 local terms energy: -67.277628 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: 0.269 tors. eta vs tors. theta energy: -7.520 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -350.049669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.049669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049669 (E_RNA) where: Base-Base interactions energy: -236.382 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.011 local terms energy: -113.657279 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -30.411 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: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -342.358405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.358405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.358405 (E_RNA) where: Base-Base interactions energy: -234.032 where: short stacking energy: -108.612 Base-Backbone interact. energy: -0.375 local terms energy: -107.951196 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -28.651 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: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -320.682623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.682623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.682623 (E_RNA) where: Base-Base interactions energy: -205.945 where: short stacking energy: -90.859 Base-Backbone interact. energy: -0.264 local terms energy: -114.473615 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -29.790 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: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -275.731717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.731717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.731717 (E_RNA) where: Base-Base interactions energy: -180.840 where: short stacking energy: -89.585 Base-Backbone interact. energy: -0.027 local terms energy: -94.864894 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -22.975 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -283.757672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.757672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.757672 (E_RNA) where: Base-Base interactions energy: -187.946 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.236 local terms energy: -95.576048 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -29.049 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: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -197.549244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.549244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.549244 (E_RNA) where: Base-Base interactions energy: -125.216 where: short stacking energy: -63.674 Base-Backbone interact. energy: -0.566 local terms energy: -71.767390 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -4.302 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: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -253.235514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.235514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.235514 (E_RNA) where: Base-Base interactions energy: -166.223 where: short stacking energy: -71.805 Base-Backbone interact. energy: -0.175 local terms energy: -86.837832 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -19.817 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -195.850520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.850520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.850520 (E_RNA) where: Base-Base interactions energy: -110.867 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.595 local terms energy: -84.388344 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -15.906 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: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -108.284923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.284923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.284923 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -34.791 Base-Backbone interact. energy: -0.224 local terms energy: -69.517099 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -0.136 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -111.895782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.895782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.895782 (E_RNA) where: Base-Base interactions energy: -50.669 where: short stacking energy: -50.669 Base-Backbone interact. energy: 1.575 local terms energy: -62.801246 where: bonds (distance) C4'-P energy: -9.908 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -6.734 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: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -341.694340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.694340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.694340 (E_RNA) where: Base-Base interactions energy: -227.455 where: short stacking energy: -107.220 Base-Backbone interact. energy: -0.680 local terms energy: -113.560093 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -32.007 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: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -324.507969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.507969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.507969 (E_RNA) where: Base-Base interactions energy: -216.164 where: short stacking energy: -100.670 Base-Backbone interact. energy: -0.005 local terms energy: -108.339056 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -29.152 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: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -326.090318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.090318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.090318 (E_RNA) where: Base-Base interactions energy: -223.138 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.010 local terms energy: -102.942132 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -24.304 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: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -282.493931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.493931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.493931 (E_RNA) where: Base-Base interactions energy: -196.328 where: short stacking energy: -87.319 Base-Backbone interact. energy: 0.729 local terms energy: -86.895089 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -15.915 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: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -267.300944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.300944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.300944 (E_RNA) where: Base-Base interactions energy: -169.797 where: short stacking energy: -79.365 Base-Backbone interact. energy: -0.697 local terms energy: -96.807240 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -21.207 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -276.392109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.392109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.392109 (E_RNA) where: Base-Base interactions energy: -179.338 where: short stacking energy: -92.303 Base-Backbone interact. energy: -0.204 local terms energy: -96.850657 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -21.585 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: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -188.311143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.311143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.311143 (E_RNA) where: Base-Base interactions energy: -117.409 where: short stacking energy: -69.855 Base-Backbone interact. energy: 2.661 local terms energy: -73.563483 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -16.156 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -182.676684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.676684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.676684 (E_RNA) where: Base-Base interactions energy: -106.736 where: short stacking energy: -50.127 Base-Backbone interact. energy: 2.204 local terms energy: -78.144092 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -8.390 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -103.831772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.831772 (E_RNA) where: Base-Base interactions energy: -41.263 where: short stacking energy: -26.575 Base-Backbone interact. energy: -1.560 local terms energy: -61.008469 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: 1.837 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: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -125.368389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.368389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.368389 (E_RNA) where: Base-Base interactions energy: -61.186 where: short stacking energy: -39.774 Base-Backbone interact. energy: -0.223 local terms energy: -63.959170 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -4.242 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: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -332.555781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.555781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.555781 (E_RNA) where: Base-Base interactions energy: -221.233 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.105 local terms energy: -111.218317 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -27.984 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: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -330.937973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937973 (E_RNA) where: Base-Base interactions energy: -223.454 where: short stacking energy: -100.857 Base-Backbone interact. energy: -0.299 local terms energy: -107.184454 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -27.743 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -330.639747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.639747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.639747 (E_RNA) where: Base-Base interactions energy: -224.642 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.128 local terms energy: -105.869755 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -28.720 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -293.387959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.387959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.387959 (E_RNA) where: Base-Base interactions energy: -193.424 where: short stacking energy: -94.241 Base-Backbone interact. energy: -0.321 local terms energy: -99.643243 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -27.093 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: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -275.893040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.893040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.893040 (E_RNA) where: Base-Base interactions energy: -178.571 where: short stacking energy: -80.014 Base-Backbone interact. energy: -0.314 local terms energy: -97.007963 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -16.872 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: 338 Temperature: 1.150000 Total energy: -262.354917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.354917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.354917 (E_RNA) where: Base-Base interactions energy: -173.906 where: short stacking energy: -79.110 Base-Backbone interact. energy: -0.145 local terms energy: -88.303576 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -21.983 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -184.554572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.554572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.554572 (E_RNA) where: Base-Base interactions energy: -108.558 where: short stacking energy: -59.001 Base-Backbone interact. energy: -0.134 local terms energy: -75.863335 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -8.075 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -184.495035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.495035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.495035 (E_RNA) where: Base-Base interactions energy: -111.949 where: short stacking energy: -58.430 Base-Backbone interact. energy: -0.109 local terms energy: -72.436827 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -8.328 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -112.399434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.399434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.399434 (E_RNA) where: Base-Base interactions energy: -40.375 where: short stacking energy: -35.619 Base-Backbone interact. energy: 0.023 local terms energy: -72.047007 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -2.977 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: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -96.703758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.703758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.703758 (E_RNA) where: Base-Base interactions energy: -23.996 where: short stacking energy: -22.788 Base-Backbone interact. energy: -0.295 local terms energy: -72.413312 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -1.447 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: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -326.170390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.170390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.170390 (E_RNA) where: Base-Base interactions energy: -223.234 where: short stacking energy: -91.811 Base-Backbone interact. energy: -0.208 local terms energy: -102.727630 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -20.686 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: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -335.592930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.592930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.592930 (E_RNA) where: Base-Base interactions energy: -229.823 where: short stacking energy: -108.180 Base-Backbone interact. energy: -0.691 local terms energy: -105.078846 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -29.621 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: 339 Temperature: 1.000000 Total energy: -321.686916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.686916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.686916 (E_RNA) where: Base-Base interactions energy: -217.986 where: short stacking energy: -99.210 Base-Backbone interact. energy: -0.058 local terms energy: -103.642385 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -29.436 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: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -297.410451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.410451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.410451 (E_RNA) where: Base-Base interactions energy: -200.357 where: short stacking energy: -103.309 Base-Backbone interact. energy: -0.369 local terms energy: -96.684623 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -29.386 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -279.824546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.824546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.824546 (E_RNA) where: Base-Base interactions energy: -189.700 where: short stacking energy: -88.625 Base-Backbone interact. energy: -0.110 local terms energy: -90.014109 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -21.979 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: 339 Temperature: 1.150000 Total energy: -247.689982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.689982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.689982 (E_RNA) where: Base-Base interactions energy: -163.846 where: short stacking energy: -71.843 Base-Backbone interact. energy: -0.364 local terms energy: -83.479560 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -18.647 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -195.439693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.439693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.439693 (E_RNA) where: Base-Base interactions energy: -114.310 where: short stacking energy: -59.656 Base-Backbone interact. energy: 0.079 local terms energy: -81.207873 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -7.768 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -180.035744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.035744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.035744 (E_RNA) where: Base-Base interactions energy: -97.252 where: short stacking energy: -51.804 Base-Backbone interact. energy: -0.518 local terms energy: -82.264910 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -13.648 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -112.818718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.818718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.818718 (E_RNA) where: Base-Base interactions energy: -45.095 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.141 local terms energy: -67.582177 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -3.041 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: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -108.486920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.486920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.486920 (E_RNA) where: Base-Base interactions energy: -48.929 where: short stacking energy: -38.269 Base-Backbone interact. energy: -0.724 local terms energy: -58.834633 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -2.247 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -329.771606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.771606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.771606 (E_RNA) where: Base-Base interactions energy: -224.637 where: short stacking energy: -98.645 Base-Backbone interact. energy: 0.012 local terms energy: -105.146399 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -26.801 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -321.785092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.785092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.785092 (E_RNA) where: Base-Base interactions energy: -221.545 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.119 local terms energy: -100.121208 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -20.320 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -296.827066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.827066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.827066 (E_RNA) where: Base-Base interactions energy: -199.722 where: short stacking energy: -92.111 Base-Backbone interact. energy: 0.227 local terms energy: -97.331802 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -18.222 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -300.521781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.521781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.521781 (E_RNA) where: Base-Base interactions energy: -194.083 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.643 local terms energy: -105.796346 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -22.476 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -260.923476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.923476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.923476 (E_RNA) where: Base-Base interactions energy: -168.097 where: short stacking energy: -82.659 Base-Backbone interact. energy: -0.838 local terms energy: -91.988867 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -21.978 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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -294.002916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.002916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.002916 (E_RNA) where: Base-Base interactions energy: -198.126 where: short stacking energy: -98.148 Base-Backbone interact. energy: 0.106 local terms energy: -95.982593 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -26.450 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: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -191.313036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.313036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.313036 (E_RNA) where: Base-Base interactions energy: -108.242 where: short stacking energy: -57.488 Base-Backbone interact. energy: -0.054 local terms energy: -83.017366 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -4.598 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: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -186.471185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.471185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.471185 (E_RNA) where: Base-Base interactions energy: -107.068 where: short stacking energy: -69.036 Base-Backbone interact. energy: -0.176 local terms energy: -79.227579 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -15.040 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: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -116.987415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.987415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.987415 (E_RNA) where: Base-Base interactions energy: -42.147 where: short stacking energy: -41.347 Base-Backbone interact. energy: -0.254 local terms energy: -74.586959 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -2.659 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -112.606107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.606107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.606107 (E_RNA) where: Base-Base interactions energy: -57.677 where: short stacking energy: -56.758 Base-Backbone interact. energy: -0.602 local terms energy: -54.327424 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: 1.714 tors. eta vs tors. theta energy: -7.944 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -334.154771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.154771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.154771 (E_RNA) where: Base-Base interactions energy: -227.746 where: short stacking energy: -101.654 Base-Backbone interact. energy: -0.144 local terms energy: -106.265468 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -29.665 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: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -322.916567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.916567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.916567 (E_RNA) where: Base-Base interactions energy: -219.165 where: short stacking energy: -92.263 Base-Backbone interact. energy: -1.124 local terms energy: -102.627504 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -24.455 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -300.200109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.200109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.200109 (E_RNA) where: Base-Base interactions energy: -193.767 where: short stacking energy: -87.623 Base-Backbone interact. energy: -0.959 local terms energy: -105.473382 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -23.368 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -313.692064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.692064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.692064 (E_RNA) where: Base-Base interactions energy: -213.396 where: short stacking energy: -96.074 Base-Backbone interact. energy: -0.181 local terms energy: -100.115214 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -26.189 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: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -284.600543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.600543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.600543 (E_RNA) where: Base-Base interactions energy: -188.807 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.092 local terms energy: -95.700864 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -21.406 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: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -288.816104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.816104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.816104 (E_RNA) where: Base-Base interactions energy: -195.150 where: short stacking energy: -92.787 Base-Backbone interact. energy: -0.014 local terms energy: -93.651793 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -26.817 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: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -210.804010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.804010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.804010 (E_RNA) where: Base-Base interactions energy: -121.567 where: short stacking energy: -69.988 Base-Backbone interact. energy: -0.156 local terms energy: -89.081389 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -18.116 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -187.422948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.422948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.422948 (E_RNA) where: Base-Base interactions energy: -107.837 where: short stacking energy: -60.265 Base-Backbone interact. energy: 0.938 local terms energy: -80.524199 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -12.769 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -129.902008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.902008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.902008 (E_RNA) where: Base-Base interactions energy: -70.763 where: short stacking energy: -51.331 Base-Backbone interact. energy: 1.880 local terms energy: -61.019275 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -0.330 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: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -99.284933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.284933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.284933 (E_RNA) where: Base-Base interactions energy: -39.316 where: short stacking energy: -26.621 Base-Backbone interact. energy: -1.909 local terms energy: -58.059495 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: 2.496 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -347.969548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.969548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.969548 (E_RNA) where: Base-Base interactions energy: -235.101 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.130 local terms energy: -112.738574 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -31.641 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: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -321.940151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.940151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.940151 (E_RNA) where: Base-Base interactions energy: -217.720 where: short stacking energy: -87.463 Base-Backbone interact. energy: -0.295 local terms energy: -103.924878 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -26.191 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: 342 Temperature: 1.000000 Total energy: -331.268134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.268134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.268134 (E_RNA) where: Base-Base interactions energy: -219.035 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.101 local terms energy: -112.131985 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -26.227 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -283.272361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.272361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.272361 (E_RNA) where: Base-Base interactions energy: -195.807 where: short stacking energy: -93.445 Base-Backbone interact. energy: -0.120 local terms energy: -87.344879 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -19.852 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -297.086046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.086046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.086046 (E_RNA) where: Base-Base interactions energy: -195.116 where: short stacking energy: -93.614 Base-Backbone interact. energy: 0.700 local terms energy: -102.669492 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -25.849 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: 342 Temperature: 1.150000 Total energy: -265.954362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.954362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.954362 (E_RNA) where: Base-Base interactions energy: -177.120 where: short stacking energy: -82.037 Base-Backbone interact. energy: -0.129 local terms energy: -88.705502 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -20.289 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: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -207.583365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.583365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.583365 (E_RNA) where: Base-Base interactions energy: -118.130 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.614 local terms energy: -88.839564 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -17.318 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: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -190.022986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.022986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.022986 (E_RNA) where: Base-Base interactions energy: -110.720 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.104 local terms energy: -79.198858 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -15.379 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: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -108.207909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.207909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.207909 (E_RNA) where: Base-Base interactions energy: -50.207 where: short stacking energy: -30.804 Base-Backbone interact. energy: 0.281 local terms energy: -58.282321 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: 2.754 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: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -110.753653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.753653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.753653 (E_RNA) where: Base-Base interactions energy: -58.323 where: short stacking energy: -30.828 Base-Backbone interact. energy: -0.773 local terms energy: -51.658119 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: 1.271 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -335.379180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.379180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.379180 (E_RNA) where: Base-Base interactions energy: -219.417 where: short stacking energy: -104.110 Base-Backbone interact. energy: -0.461 local terms energy: -115.501105 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -34.566 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: 2, replica: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -322.088819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.088819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.088819 (E_RNA) where: Base-Base interactions energy: -215.308 where: short stacking energy: -94.761 Base-Backbone interact. energy: -0.697 local terms energy: -106.083843 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -27.616 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -319.928870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.928870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.928870 (E_RNA) where: Base-Base interactions energy: -218.020 where: short stacking energy: -95.066 Base-Backbone interact. energy: -0.019 local terms energy: -101.889724 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -24.855 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: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -305.591504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.591504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.591504 (E_RNA) where: Base-Base interactions energy: -208.113 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.990 local terms energy: -96.487748 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -22.368 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: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -263.250740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.250740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.250740 (E_RNA) where: Base-Base interactions energy: -172.725 where: short stacking energy: -80.749 Base-Backbone interact. energy: -0.494 local terms energy: -90.031616 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -19.475 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: 343 Temperature: 1.150000 Total energy: -269.014806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.014806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.014806 (E_RNA) where: Base-Base interactions energy: -175.593 where: short stacking energy: -76.475 Base-Backbone interact. energy: -1.191 local terms energy: -92.229978 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -17.474 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -204.755769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.755769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.755769 (E_RNA) where: Base-Base interactions energy: -116.063 where: short stacking energy: -61.075 Base-Backbone interact. energy: -0.385 local terms energy: -88.307779 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -12.283 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: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -172.564711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.564711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.564711 (E_RNA) where: Base-Base interactions energy: -105.562 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.850 local terms energy: -66.152466 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -2.720 tors. eta vs tors. theta energy: -11.166 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -119.032971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.032971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.032971 (E_RNA) where: Base-Base interactions energy: -58.215 where: short stacking energy: -38.528 Base-Backbone interact. energy: -0.381 local terms energy: -60.436806 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -6.499 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: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -102.404436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.404436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.404436 (E_RNA) where: Base-Base interactions energy: -32.045 where: short stacking energy: -26.710 Base-Backbone interact. energy: -1.027 local terms energy: -69.332216 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: 0.051 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: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -333.758125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.758125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.758125 (E_RNA) where: Base-Base interactions energy: -230.144 where: short stacking energy: -99.931 Base-Backbone interact. energy: -0.340 local terms energy: -103.274450 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -25.899 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -337.130003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.130003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.130003 (E_RNA) where: Base-Base interactions energy: -221.708 where: short stacking energy: -101.683 Base-Backbone interact. energy: -0.091 local terms energy: -115.331128 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -31.894 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -311.428372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.428372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.428372 (E_RNA) where: Base-Base interactions energy: -208.674 where: short stacking energy: -86.448 Base-Backbone interact. energy: -1.219 local terms energy: -101.535791 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -25.443 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: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -313.509155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.509155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.509155 (E_RNA) where: Base-Base interactions energy: -208.081 where: short stacking energy: -96.282 Base-Backbone interact. energy: 0.069 local terms energy: -105.497857 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -24.005 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -267.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.382073 (E_RNA) where: Base-Base interactions energy: -185.312 where: short stacking energy: -81.004 Base-Backbone interact. energy: -0.408 local terms energy: -81.662514 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -15.848 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: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -264.040607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.040607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.040607 (E_RNA) where: Base-Base interactions energy: -170.905 where: short stacking energy: -80.158 Base-Backbone interact. energy: -0.125 local terms energy: -93.010927 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -20.184 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -203.319310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.319310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.319310 (E_RNA) where: Base-Base interactions energy: -130.640 where: short stacking energy: -68.805 Base-Backbone interact. energy: -0.194 local terms energy: -72.485014 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -14.217 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: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -222.114388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.114388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.114388 (E_RNA) where: Base-Base interactions energy: -143.616 where: short stacking energy: -66.162 Base-Backbone interact. energy: 0.258 local terms energy: -78.755767 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -14.304 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: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -122.968723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.968723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.968723 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -37.914 Base-Backbone interact. energy: -0.509 local terms energy: -78.592225 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -10.104 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: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -103.691821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.691821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.691821 (E_RNA) where: Base-Base interactions energy: -35.423 where: short stacking energy: -31.728 Base-Backbone interact. energy: 0.653 local terms energy: -68.921794 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -4.900 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -345.465342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.465342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.465342 (E_RNA) where: Base-Base interactions energy: -235.795 where: short stacking energy: -85.735 Base-Backbone interact. energy: -0.042 local terms energy: -109.628092 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -27.197 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: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -344.242959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.242959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.242959 (E_RNA) where: Base-Base interactions energy: -229.941 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.698 local terms energy: -113.604438 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -32.560 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -315.017368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.017368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.017368 (E_RNA) where: Base-Base interactions energy: -208.059 where: short stacking energy: -86.068 Base-Backbone interact. energy: -0.879 local terms energy: -106.078904 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -25.001 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: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -287.965463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.965463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.965463 (E_RNA) where: Base-Base interactions energy: -198.684 where: short stacking energy: -90.451 Base-Backbone interact. energy: -0.554 local terms energy: -88.727571 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -19.268 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -270.709712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.709712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.709712 (E_RNA) where: Base-Base interactions energy: -179.203 where: short stacking energy: -80.551 Base-Backbone interact. energy: -0.240 local terms energy: -91.266998 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -17.705 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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -256.792604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.792604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.792604 (E_RNA) where: Base-Base interactions energy: -167.268 where: short stacking energy: -71.199 Base-Backbone interact. energy: -1.536 local terms energy: -87.988675 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -15.324 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -191.364541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.364541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.364541 (E_RNA) where: Base-Base interactions energy: -107.215 where: short stacking energy: -60.706 Base-Backbone interact. energy: -0.090 local terms energy: -84.059317 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -9.289 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -232.257412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.257412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.257412 (E_RNA) where: Base-Base interactions energy: -147.850 where: short stacking energy: -67.770 Base-Backbone interact. energy: -0.623 local terms energy: -83.783743 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -20.472 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -114.532780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.532780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.532780 (E_RNA) where: Base-Base interactions energy: -52.560 where: short stacking energy: -38.264 Base-Backbone interact. energy: -0.343 local terms energy: -61.629989 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -1.367 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: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -100.272588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.272588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.272588 (E_RNA) where: Base-Base interactions energy: -31.499 where: short stacking energy: -31.499 Base-Backbone interact. energy: -0.761 local terms energy: -68.012338 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -5.582 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: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -337.357285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.357285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.357285 (E_RNA) where: Base-Base interactions energy: -230.194 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.712 local terms energy: -106.450704 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -30.128 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: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -343.075923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.075923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.075923 (E_RNA) where: Base-Base interactions energy: -229.139 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.041 local terms energy: -113.896508 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -35.043 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: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -312.072740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.072740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.072740 (E_RNA) where: Base-Base interactions energy: -205.878 where: short stacking energy: -93.399 Base-Backbone interact. energy: -0.120 local terms energy: -106.074981 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -24.285 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: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -307.559866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.559866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.559866 (E_RNA) where: Base-Base interactions energy: -208.279 where: short stacking energy: -90.417 Base-Backbone interact. energy: -0.444 local terms energy: -98.836281 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -24.458 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: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -276.329650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.329650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.329650 (E_RNA) where: Base-Base interactions energy: -189.523 where: short stacking energy: -92.209 Base-Backbone interact. energy: 1.111 local terms energy: -87.917402 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -26.958 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: 346 Temperature: 1.150000 Total energy: -257.301319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.301319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.301319 (E_RNA) where: Base-Base interactions energy: -169.862 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.662 local terms energy: -86.777402 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -12.804 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: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -231.374445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.374445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.374445 (E_RNA) where: Base-Base interactions energy: -146.583 where: short stacking energy: -71.413 Base-Backbone interact. energy: -1.078 local terms energy: -83.713195 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -17.965 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -185.311535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.311535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.311535 (E_RNA) where: Base-Base interactions energy: -107.004 where: short stacking energy: -64.497 Base-Backbone interact. energy: 0.022 local terms energy: -78.329020 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -13.936 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -152.565960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.565960 (E_RNA) where: Base-Base interactions energy: -77.599 where: short stacking energy: -50.922 Base-Backbone interact. energy: -0.269 local terms energy: -74.698159 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: -6.397 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -104.667946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.667946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.667946 (E_RNA) where: Base-Base interactions energy: -33.795 where: short stacking energy: -31.055 Base-Backbone interact. energy: -0.136 local terms energy: -70.737868 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -6.574 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: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -337.556699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.556699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.556699 (E_RNA) where: Base-Base interactions energy: -232.445 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.693 local terms energy: -104.418473 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -25.990 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: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -320.047556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.047556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.047556 (E_RNA) where: Base-Base interactions energy: -213.738 where: short stacking energy: -112.462 Base-Backbone interact. energy: -0.069 local terms energy: -106.240271 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -29.523 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: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -337.992366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.992366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.992366 (E_RNA) where: Base-Base interactions energy: -222.734 where: short stacking energy: -101.907 Base-Backbone interact. energy: -0.018 local terms energy: -115.240008 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -33.440 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -286.803421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.803421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.803421 (E_RNA) where: Base-Base interactions energy: -194.363 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.858 local terms energy: -91.582153 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -17.503 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: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -308.144129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.144129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.144129 (E_RNA) where: Base-Base interactions energy: -212.271 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.125 local terms energy: -95.748376 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -26.471 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -248.862987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.862987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.862987 (E_RNA) where: Base-Base interactions energy: -164.976 where: short stacking energy: -84.504 Base-Backbone interact. energy: -0.904 local terms energy: -82.983011 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -16.940 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -261.655877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.655877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.655877 (E_RNA) where: Base-Base interactions energy: -171.429 where: short stacking energy: -85.136 Base-Backbone interact. energy: -0.426 local terms energy: -89.801215 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -18.105 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -122.175363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.175363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.175363 (E_RNA) where: Base-Base interactions energy: -54.806 where: short stacking energy: -47.310 Base-Backbone interact. energy: -0.370 local terms energy: -66.998880 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -3.576 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: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -176.688463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.688463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.688463 (E_RNA) where: Base-Base interactions energy: -98.096 where: short stacking energy: -51.274 Base-Backbone interact. energy: -1.419 local terms energy: -77.173316 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -10.560 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: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -105.981980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.981980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.981980 (E_RNA) where: Base-Base interactions energy: -34.513 where: short stacking energy: -31.003 Base-Backbone interact. energy: 0.220 local terms energy: -71.689195 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: 3.903 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -326.535607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.535607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.535607 (E_RNA) where: Base-Base interactions energy: -219.762 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.044 local terms energy: -106.730074 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -30.312 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -339.759543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.759543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.759543 (E_RNA) where: Base-Base interactions energy: -236.710 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.357 local terms energy: -102.692764 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -31.115 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: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -334.472101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.472101 (E_RNA) where: Base-Base interactions energy: -231.761 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.031 local terms energy: -102.680019 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -31.328 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: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -284.548650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.548650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.548650 (E_RNA) where: Base-Base interactions energy: -196.477 where: short stacking energy: -81.976 Base-Backbone interact. energy: -0.716 local terms energy: -87.355006 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -16.905 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: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -308.229215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.229215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.229215 (E_RNA) where: Base-Base interactions energy: -198.013 where: short stacking energy: -93.334 Base-Backbone interact. energy: -0.654 local terms energy: -109.561468 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -29.057 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: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -261.972943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.972943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.972943 (E_RNA) where: Base-Base interactions energy: -166.301 where: short stacking energy: -83.965 Base-Backbone interact. energy: -0.123 local terms energy: -95.548440 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -22.993 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: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -255.243162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.243162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.243162 (E_RNA) where: Base-Base interactions energy: -166.495 where: short stacking energy: -77.440 Base-Backbone interact. energy: -0.078 local terms energy: -88.669270 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -21.135 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -144.172387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.172387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.172387 (E_RNA) where: Base-Base interactions energy: -70.919 where: short stacking energy: -57.470 Base-Backbone interact. energy: -0.189 local terms energy: -73.064208 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -12.969 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -173.292812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.292812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.292812 (E_RNA) where: Base-Base interactions energy: -106.868 where: short stacking energy: -48.543 Base-Backbone interact. energy: -1.169 local terms energy: -65.255376 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -4.011 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: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -113.536372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.536372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.536372 (E_RNA) where: Base-Base interactions energy: -42.185 where: short stacking energy: -32.610 Base-Backbone interact. energy: -0.672 local terms energy: -70.678962 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -6.183 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -333.130087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.130087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.130087 (E_RNA) where: Base-Base interactions energy: -230.651 where: short stacking energy: -101.439 Base-Backbone interact. energy: -0.041 local terms energy: -102.438948 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -25.744 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: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -336.824367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.824367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.824367 (E_RNA) where: Base-Base interactions energy: -227.979 where: short stacking energy: -102.372 Base-Backbone interact. energy: -0.024 local terms energy: -108.821393 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -30.884 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -330.535404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.535404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.535404 (E_RNA) where: Base-Base interactions energy: -226.406 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.019 local terms energy: -104.109887 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -32.110 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -291.548513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.548513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.548513 (E_RNA) where: Base-Base interactions energy: -200.267 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.006 local terms energy: -91.276374 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -24.266 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -300.183219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.183219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.183219 (E_RNA) where: Base-Base interactions energy: -195.414 where: short stacking energy: -91.175 Base-Backbone interact. energy: -0.028 local terms energy: -104.741858 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -28.115 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: 349 Temperature: 1.150000 Total energy: -256.859583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.859583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.859583 (E_RNA) where: Base-Base interactions energy: -160.504 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.489 local terms energy: -95.866759 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -18.687 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: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -254.256047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.256047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.256047 (E_RNA) where: Base-Base interactions energy: -172.130 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.144 local terms energy: -81.981808 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -16.912 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: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -118.158557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.158557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.158557 (E_RNA) where: Base-Base interactions energy: -45.365 where: short stacking energy: -45.365 Base-Backbone interact. energy: 0.029 local terms energy: -72.821838 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -7.067 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -105.338157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.338157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.338157 (E_RNA) where: Base-Base interactions energy: -35.064 where: short stacking energy: -33.040 Base-Backbone interact. energy: -0.263 local terms energy: -70.011080 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: 0.486 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: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -99.204815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.204815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.204815 (E_RNA) where: Base-Base interactions energy: -34.945 where: short stacking energy: -31.661 Base-Backbone interact. energy: -0.370 local terms energy: -63.889450 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -2.860 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: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -343.356656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.356656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.356656 (E_RNA) where: Base-Base interactions energy: -232.401 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.693 local terms energy: -110.262615 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -27.940 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -326.104411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.104411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.104411 (E_RNA) where: Base-Base interactions energy: -219.958 where: short stacking energy: -101.876 Base-Backbone interact. energy: -1.184 local terms energy: -104.962036 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -28.415 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: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -326.197857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.197857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.197857 (E_RNA) where: Base-Base interactions energy: -226.194 where: short stacking energy: -94.901 Base-Backbone interact. energy: 1.008 local terms energy: -101.011952 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -30.037 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -308.255739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.255739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.255739 (E_RNA) where: Base-Base interactions energy: -204.352 where: short stacking energy: -104.093 Base-Backbone interact. energy: 2.755 local terms energy: -106.658609 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -30.565 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: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -291.540865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.540865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.540865 (E_RNA) where: Base-Base interactions energy: -195.437 where: short stacking energy: -83.564 Base-Backbone interact. energy: -1.099 local terms energy: -95.004841 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -19.710 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: 350 Temperature: 1.150000 Total energy: -257.019135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.019135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.019135 (E_RNA) where: Base-Base interactions energy: -171.184 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.103 local terms energy: -85.731963 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -20.683 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: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -235.089171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.089171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.089171 (E_RNA) where: Base-Base interactions energy: -157.914 where: short stacking energy: -72.091 Base-Backbone interact. energy: -0.676 local terms energy: -76.499606 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -10.514 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: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -111.137393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.137393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.137393 (E_RNA) where: Base-Base interactions energy: -46.712 where: short stacking energy: -33.766 Base-Backbone interact. energy: 1.207 local terms energy: -65.632336 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -2.862 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -124.734297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.734297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.734297 (E_RNA) where: Base-Base interactions energy: -63.247 where: short stacking energy: -36.027 Base-Backbone interact. energy: 2.978 local terms energy: -64.464548 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -3.342 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: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -109.954482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.954482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.954482 (E_RNA) where: Base-Base interactions energy: -54.538 where: short stacking energy: -43.004 Base-Backbone interact. energy: -0.199 local terms energy: -55.217231 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -2.623 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: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -349.236792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.236792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.236792 (E_RNA) where: Base-Base interactions energy: -235.148 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.039 local terms energy: -114.049924 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -32.187 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: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -324.302876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.302876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.302876 (E_RNA) where: Base-Base interactions energy: -222.386 where: short stacking energy: -100.995 Base-Backbone interact. energy: -0.300 local terms energy: -101.616411 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -25.117 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: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -335.485557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.485557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.485557 (E_RNA) where: Base-Base interactions energy: -233.358 where: short stacking energy: -106.542 Base-Backbone interact. energy: -0.044 local terms energy: -102.083974 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -30.962 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: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -293.745957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.745957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.745957 (E_RNA) where: Base-Base interactions energy: -200.972 where: short stacking energy: -84.940 Base-Backbone interact. energy: 0.498 local terms energy: -93.271976 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -22.827 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: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -296.945810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.945810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.945810 (E_RNA) where: Base-Base interactions energy: -193.051 where: short stacking energy: -95.661 Base-Backbone interact. energy: 0.368 local terms energy: -104.263626 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -22.554 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: 351 Temperature: 1.150000 Total energy: -268.375718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.375718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.375718 (E_RNA) where: Base-Base interactions energy: -177.031 where: short stacking energy: -74.533 Base-Backbone interact. energy: -0.341 local terms energy: -91.002961 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -18.054 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -271.462804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.462804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.462804 (E_RNA) where: Base-Base interactions energy: -185.139 where: short stacking energy: -69.771 Base-Backbone interact. energy: -0.462 local terms energy: -85.861938 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -21.039 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -166.095872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.095872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.095872 (E_RNA) where: Base-Base interactions energy: -80.312 where: short stacking energy: -41.581 Base-Backbone interact. energy: 0.212 local terms energy: -85.996127 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -13.483 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -112.564805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.564805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.564805 (E_RNA) where: Base-Base interactions energy: -42.235 where: short stacking energy: -42.235 Base-Backbone interact. energy: -0.160 local terms energy: -70.169514 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -6.989 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -97.170503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.170503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.170503 (E_RNA) where: Base-Base interactions energy: -40.610 where: short stacking energy: -32.972 Base-Backbone interact. energy: 1.963 local terms energy: -58.523896 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: 5.364 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -328.491396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.491396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.491396 (E_RNA) where: Base-Base interactions energy: -222.449 where: short stacking energy: -105.147 Base-Backbone interact. energy: -0.054 local terms energy: -105.987847 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -30.505 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -333.969873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.969873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.969873 (E_RNA) where: Base-Base interactions energy: -225.079 where: short stacking energy: -102.516 Base-Backbone interact. energy: -0.489 local terms energy: -108.401773 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -28.620 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: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -333.889671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.889671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.889671 (E_RNA) where: Base-Base interactions energy: -225.640 where: short stacking energy: -110.340 Base-Backbone interact. energy: -0.025 local terms energy: -108.225376 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -33.188 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -301.899521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.899521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.899521 (E_RNA) where: Base-Base interactions energy: -198.142 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.016 local terms energy: -103.741492 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -27.788 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -282.776613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.776613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.776613 (E_RNA) where: Base-Base interactions energy: -179.892 where: short stacking energy: -81.322 Base-Backbone interact. energy: -0.779 local terms energy: -102.106558 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -27.504 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: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -273.355205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.355205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.355205 (E_RNA) where: Base-Base interactions energy: -184.678 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.692 local terms energy: -87.985356 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -18.923 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: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -265.521632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521632 (E_RNA) where: Base-Base interactions energy: -179.975 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.433 local terms energy: -85.113633 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -16.504 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: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -155.183879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.183879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.183879 (E_RNA) where: Base-Base interactions energy: -79.197 where: short stacking energy: -40.579 Base-Backbone interact. energy: -0.056 local terms energy: -75.931752 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -2.636 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -118.256965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.256965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.256965 (E_RNA) where: Base-Base interactions energy: -52.400 where: short stacking energy: -30.226 Base-Backbone interact. energy: -0.612 local terms energy: -65.245237 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: 4.023 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: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -109.381195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.381195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.381195 (E_RNA) where: Base-Base interactions energy: -49.115 where: short stacking energy: -25.921 Base-Backbone interact. energy: -0.763 local terms energy: -59.502763 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: 1.809 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -335.115561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.115561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.115561 (E_RNA) where: Base-Base interactions energy: -227.792 where: short stacking energy: -91.532 Base-Backbone interact. energy: -0.990 local terms energy: -106.334011 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -24.292 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: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -346.859821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.859821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.859821 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.007 local terms energy: -111.599899 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -34.073 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: 353 Temperature: 1.000000 Total energy: -325.843979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.843979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.843979 (E_RNA) where: Base-Base interactions energy: -219.394 where: short stacking energy: -104.087 Base-Backbone interact. energy: -0.091 local terms energy: -106.359024 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -31.330 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: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -285.348868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.348868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.348868 (E_RNA) where: Base-Base interactions energy: -191.431 where: short stacking energy: -86.760 Base-Backbone interact. energy: -0.185 local terms energy: -93.732630 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -22.342 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: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -285.396670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.396670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.396670 (E_RNA) where: Base-Base interactions energy: -189.220 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.081 local terms energy: -96.096318 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -27.540 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -279.499186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.499186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.499186 (E_RNA) where: Base-Base interactions energy: -185.401 where: short stacking energy: -86.016 Base-Backbone interact. energy: -0.507 local terms energy: -93.590705 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -24.506 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -239.451903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.451903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.451903 (E_RNA) where: Base-Base interactions energy: -156.130 where: short stacking energy: -72.446 Base-Backbone interact. energy: 0.106 local terms energy: -83.427962 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -15.127 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: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -132.673216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.673216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.673216 (E_RNA) where: Base-Base interactions energy: -63.514 where: short stacking energy: -46.833 Base-Backbone interact. energy: 2.292 local terms energy: -71.450539 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -5.540 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: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -158.732411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.732411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.732411 (E_RNA) where: Base-Base interactions energy: -70.003 where: short stacking energy: -46.581 Base-Backbone interact. energy: -0.177 local terms energy: -88.552038 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -9.599 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -109.647596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.647596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.647596 (E_RNA) where: Base-Base interactions energy: -49.588 where: short stacking energy: -43.092 Base-Backbone interact. energy: 0.705 local terms energy: -60.764082 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -5.177 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: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -348.081803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.081803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.081803 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -110.121 Base-Backbone interact. energy: -0.001 local terms energy: -113.174132 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -32.762 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: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -321.490224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.490224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.490224 (E_RNA) where: Base-Base interactions energy: -217.703 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.003 local terms energy: -103.784410 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -28.132 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: 354 Temperature: 1.000000 Total energy: -326.289207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.289207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.289207 (E_RNA) where: Base-Base interactions energy: -233.097 where: short stacking energy: -105.645 Base-Backbone interact. energy: -0.309 local terms energy: -92.882790 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -27.216 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: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -296.155560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.155560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.155560 (E_RNA) where: Base-Base interactions energy: -202.981 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.246 local terms energy: -92.928235 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -20.216 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: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -267.335029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.335029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.335029 (E_RNA) where: Base-Base interactions energy: -173.177 where: short stacking energy: -84.176 Base-Backbone interact. energy: -0.137 local terms energy: -94.021718 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -22.543 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -276.896667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.896667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.896667 (E_RNA) where: Base-Base interactions energy: -194.444 where: short stacking energy: -80.555 Base-Backbone interact. energy: 0.245 local terms energy: -82.698007 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -18.231 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -243.914043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.914043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.914043 (E_RNA) where: Base-Base interactions energy: -159.442 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.149 local terms energy: -84.323065 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -9.826 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: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -119.176231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.176231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.176231 (E_RNA) where: Base-Base interactions energy: -43.473 where: short stacking energy: -38.354 Base-Backbone interact. energy: -0.857 local terms energy: -74.847042 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -4.758 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -119.873325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.873325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.873325 (E_RNA) where: Base-Base interactions energy: -52.469 where: short stacking energy: -41.620 Base-Backbone interact. energy: 2.112 local terms energy: -69.516191 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -2.265 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -105.817815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.817815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.817815 (E_RNA) where: Base-Base interactions energy: -42.421 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.416 local terms energy: -62.980910 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -0.370 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -351.274227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.274227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.274227 (E_RNA) where: Base-Base interactions energy: -234.555 where: short stacking energy: -106.369 Base-Backbone interact. energy: 1.062 local terms energy: -117.781366 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -30.864 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: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -333.749772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.749772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.749772 (E_RNA) where: Base-Base interactions energy: -222.287 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.014 local terms energy: -111.449278 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -34.215 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -316.777317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.777317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.777317 (E_RNA) where: Base-Base interactions energy: -215.417 where: short stacking energy: -104.523 Base-Backbone interact. energy: -0.346 local terms energy: -101.014782 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -28.159 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -276.567675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.567675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.567675 (E_RNA) where: Base-Base interactions energy: -176.572 where: short stacking energy: -83.909 Base-Backbone interact. energy: -0.170 local terms energy: -99.825279 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -21.418 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -291.369169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.369169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.369169 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -69.328 Base-Backbone interact. energy: -0.069 local terms energy: -89.228763 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -14.626 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: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -279.098470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.098470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.098470 (E_RNA) where: Base-Base interactions energy: -185.380 where: short stacking energy: -96.180 Base-Backbone interact. energy: -0.081 local terms energy: -93.637112 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -23.736 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: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -202.410151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.410151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.410151 (E_RNA) where: Base-Base interactions energy: -126.053 where: short stacking energy: -69.472 Base-Backbone interact. energy: -0.685 local terms energy: -75.671429 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -15.821 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: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -175.890148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.890148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.890148 (E_RNA) where: Base-Base interactions energy: -102.817 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.291 local terms energy: -72.782220 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -13.486 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: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -121.350149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.350149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.350149 (E_RNA) where: Base-Base interactions energy: -49.980 where: short stacking energy: -30.543 Base-Backbone interact. energy: -0.055 local terms energy: -71.315420 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -4.002 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: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -126.741996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.741996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.741996 (E_RNA) where: Base-Base interactions energy: -56.911 where: short stacking energy: -25.800 Base-Backbone interact. energy: -1.354 local terms energy: -68.477051 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -1.113 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: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -338.921119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.921119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.921119 (E_RNA) where: Base-Base interactions energy: -234.099 where: short stacking energy: -110.936 Base-Backbone interact. energy: -0.002 local terms energy: -104.819855 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -31.171 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -340.493627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.493627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.493627 (E_RNA) where: Base-Base interactions energy: -232.641 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.300 local terms energy: -107.553382 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -27.862 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -323.834832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.834832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.834832 (E_RNA) where: Base-Base interactions energy: -223.698 where: short stacking energy: -89.758 Base-Backbone interact. energy: -0.277 local terms energy: -99.859242 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -23.732 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: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -296.119919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.119919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.119919 (E_RNA) where: Base-Base interactions energy: -199.183 where: short stacking energy: -101.180 Base-Backbone interact. energy: -0.008 local terms energy: -96.929108 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -24.047 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: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -296.964074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.964074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.964074 (E_RNA) where: Base-Base interactions energy: -196.008 where: short stacking energy: -97.960 Base-Backbone interact. energy: -0.558 local terms energy: -100.398114 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -24.507 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: 356 Temperature: 1.150000 Total energy: -279.815847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.815847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.815847 (E_RNA) where: Base-Base interactions energy: -196.481 where: short stacking energy: -88.774 Base-Backbone interact. energy: -0.684 local terms energy: -82.651131 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -23.741 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -232.013986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.013986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.013986 (E_RNA) where: Base-Base interactions energy: -152.013 where: short stacking energy: -67.294 Base-Backbone interact. energy: -0.633 local terms energy: -79.367900 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -12.458 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: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -182.169733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.169733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.169733 (E_RNA) where: Base-Base interactions energy: -103.587 where: short stacking energy: -53.183 Base-Backbone interact. energy: -0.391 local terms energy: -78.191899 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -12.143 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -126.449822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.449822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.449822 (E_RNA) where: Base-Base interactions energy: -60.693 where: short stacking energy: -43.846 Base-Backbone interact. energy: -0.158 local terms energy: -65.599679 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -7.264 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -117.104795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.104795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.104795 (E_RNA) where: Base-Base interactions energy: -53.026 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.459 local terms energy: -63.620108 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -4.629 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: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -349.881644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.881644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.881644 (E_RNA) where: Base-Base interactions energy: -238.671 where: short stacking energy: -105.407 Base-Backbone interact. energy: -0.286 local terms energy: -110.924849 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -28.451 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: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -341.528983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.528983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.528983 (E_RNA) where: Base-Base interactions energy: -220.834 where: short stacking energy: -106.266 Base-Backbone interact. energy: -0.492 local terms energy: -120.203134 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -33.807 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -314.391129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.391129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.391129 (E_RNA) where: Base-Base interactions energy: -211.821 where: short stacking energy: -107.516 Base-Backbone interact. energy: -0.059 local terms energy: -102.510948 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -27.710 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: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -296.968685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.968685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.968685 (E_RNA) where: Base-Base interactions energy: -196.686 where: short stacking energy: -92.380 Base-Backbone interact. energy: -0.026 local terms energy: -100.257235 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -27.434 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: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -294.200629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.200629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.200629 (E_RNA) where: Base-Base interactions energy: -201.195 where: short stacking energy: -96.257 Base-Backbone interact. energy: -0.136 local terms energy: -92.870197 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -27.646 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: 357 Temperature: 1.150000 Total energy: -279.506204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.506204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.506204 (E_RNA) where: Base-Base interactions energy: -188.996 where: short stacking energy: -81.942 Base-Backbone interact. energy: -0.098 local terms energy: -90.411778 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -20.386 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -231.159108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.159108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.159108 (E_RNA) where: Base-Base interactions energy: -140.182 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.885 local terms energy: -90.092659 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -11.733 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: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -183.545231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.545231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.545231 (E_RNA) where: Base-Base interactions energy: -118.698 where: short stacking energy: -46.839 Base-Backbone interact. energy: -1.141 local terms energy: -63.706435 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -7.720 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -160.441722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.441722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.441722 (E_RNA) where: Base-Base interactions energy: -91.919 where: short stacking energy: -50.631 Base-Backbone interact. energy: -0.378 local terms energy: -68.145060 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -1.174 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -101.498962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.498962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.498962 (E_RNA) where: Base-Base interactions energy: -47.687 where: short stacking energy: -27.471 Base-Backbone interact. energy: -0.382 local terms energy: -53.429785 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: 0.900 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: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -350.785841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.785841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.785841 (E_RNA) where: Base-Base interactions energy: -244.913 where: short stacking energy: -99.375 Base-Backbone interact. energy: 0.708 local terms energy: -106.580782 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -26.724 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: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -329.039499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.039499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.039499 (E_RNA) where: Base-Base interactions energy: -221.169 where: short stacking energy: -105.013 Base-Backbone interact. energy: -0.138 local terms energy: -107.731946 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -27.939 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -323.078982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.078982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.078982 (E_RNA) where: Base-Base interactions energy: -227.644 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.119 local terms energy: -95.316871 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -23.656 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -306.493712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.493712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.493712 (E_RNA) where: Base-Base interactions energy: -212.209 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.026 local terms energy: -94.258280 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -24.064 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -292.085145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.085145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.085145 (E_RNA) where: Base-Base interactions energy: -195.939 where: short stacking energy: -82.051 Base-Backbone interact. energy: -0.392 local terms energy: -95.753989 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -20.368 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -231.617691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.617691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.617691 (E_RNA) where: Base-Base interactions energy: -141.354 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.118 local terms energy: -90.145503 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -19.926 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: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -238.609464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.609464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.609464 (E_RNA) where: Base-Base interactions energy: -150.614 where: short stacking energy: -83.726 Base-Backbone interact. energy: -0.111 local terms energy: -87.884334 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -23.270 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -211.434036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.434036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.434036 (E_RNA) where: Base-Base interactions energy: -119.756 where: short stacking energy: -78.572 Base-Backbone interact. energy: 0.334 local terms energy: -92.011508 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -19.293 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: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -136.245846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.245846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.245846 (E_RNA) where: Base-Base interactions energy: -81.837 where: short stacking energy: -39.456 Base-Backbone interact. energy: -0.800 local terms energy: -53.608242 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -0.208 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -106.710747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.710747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.710747 (E_RNA) where: Base-Base interactions energy: -44.156 where: short stacking energy: -44.156 Base-Backbone interact. energy: -0.057 local terms energy: -62.497865 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -8.209 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: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -345.515867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.515867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.515867 (E_RNA) where: Base-Base interactions energy: -234.509 where: short stacking energy: -94.039 Base-Backbone interact. energy: -1.070 local terms energy: -109.937209 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -25.937 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: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -322.126477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.126477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.126477 (E_RNA) where: Base-Base interactions energy: -226.729 where: short stacking energy: -97.484 Base-Backbone interact. energy: -0.117 local terms energy: -95.280136 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -23.894 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: 359 Temperature: 1.000000 Total energy: -329.095256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.095256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.095256 (E_RNA) where: Base-Base interactions energy: -226.746 where: short stacking energy: -95.263 Base-Backbone interact. energy: -0.106 local terms energy: -102.243330 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -25.681 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: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -311.401697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.401697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.401697 (E_RNA) where: Base-Base interactions energy: -216.247 where: short stacking energy: -88.463 Base-Backbone interact. energy: -0.241 local terms energy: -94.913891 where: bonds (distance) C4'-P energy: -8.448 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -25.017 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: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -274.509446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.509446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.509446 (E_RNA) where: Base-Base interactions energy: -188.058 where: short stacking energy: -81.970 Base-Backbone interact. energy: -0.112 local terms energy: -86.339277 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -18.452 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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -243.560805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.560805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.560805 (E_RNA) where: Base-Base interactions energy: -159.114 where: short stacking energy: -81.880 Base-Backbone interact. energy: -0.097 local terms energy: -84.350185 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -21.150 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -194.070470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.070470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.070470 (E_RNA) where: Base-Base interactions energy: -118.293 where: short stacking energy: -49.793 Base-Backbone interact. energy: -0.457 local terms energy: -75.319996 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -6.147 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: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -184.070718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.070718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.070718 (E_RNA) where: Base-Base interactions energy: -103.731 where: short stacking energy: -52.542 Base-Backbone interact. energy: -0.152 local terms energy: -80.187434 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -10.059 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: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -110.832336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.832336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.832336 (E_RNA) where: Base-Base interactions energy: -39.586 where: short stacking energy: -34.789 Base-Backbone interact. energy: 1.413 local terms energy: -72.659547 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -8.071 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -107.527706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.527706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.527706 (E_RNA) where: Base-Base interactions energy: -41.635 where: short stacking energy: -39.860 Base-Backbone interact. energy: -0.397 local terms energy: -65.495597 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: 0.474 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -353.772741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.772741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.772741 (E_RNA) where: Base-Base interactions energy: -242.041 where: short stacking energy: -106.086 Base-Backbone interact. energy: -0.569 local terms energy: -111.162526 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -31.361 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -320.691150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.691150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.691150 (E_RNA) where: Base-Base interactions energy: -211.269 where: short stacking energy: -106.318 Base-Backbone interact. energy: -0.372 local terms energy: -109.050645 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -27.000 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: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -318.929329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.929329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.929329 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -85.123 Base-Backbone interact. energy: -1.085 local terms energy: -103.056959 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -23.129 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: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -315.473234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.473234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.473234 (E_RNA) where: Base-Base interactions energy: -204.899 where: short stacking energy: -91.199 Base-Backbone interact. energy: -0.645 local terms energy: -109.928558 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -27.880 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -290.831697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.831697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.831697 (E_RNA) where: Base-Base interactions energy: -193.602 where: short stacking energy: -96.152 Base-Backbone interact. energy: 1.281 local terms energy: -98.510954 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -25.003 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: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -225.038681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.038681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.038681 (E_RNA) where: Base-Base interactions energy: -148.818 where: short stacking energy: -80.085 Base-Backbone interact. energy: -0.360 local terms energy: -75.861533 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -15.886 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -187.749000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.749000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.749000 (E_RNA) where: Base-Base interactions energy: -104.497 where: short stacking energy: -51.527 Base-Backbone interact. energy: -0.175 local terms energy: -83.077576 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -13.132 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -186.194840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.194840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.194840 (E_RNA) where: Base-Base interactions energy: -110.828 where: short stacking energy: -52.947 Base-Backbone interact. energy: -0.814 local terms energy: -74.552904 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -9.700 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: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -120.378883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.378883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.378883 (E_RNA) where: Base-Base interactions energy: -49.101 where: short stacking energy: -36.821 Base-Backbone interact. energy: 0.499 local terms energy: -71.776957 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -4.418 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -94.686660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.686660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.686660 (E_RNA) where: Base-Base interactions energy: -34.672 where: short stacking energy: -33.633 Base-Backbone interact. energy: -0.234 local terms energy: -59.780283 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -1.335 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: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -348.168506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.168506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.168506 (E_RNA) where: Base-Base interactions energy: -239.669 where: short stacking energy: -105.032 Base-Backbone interact. energy: -0.147 local terms energy: -108.352686 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -33.074 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: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -316.221426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.221426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.221426 (E_RNA) where: Base-Base interactions energy: -208.098 where: short stacking energy: -104.491 Base-Backbone interact. energy: -1.141 local terms energy: -106.982757 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -31.967 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: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -321.425609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.425609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.425609 (E_RNA) where: Base-Base interactions energy: -207.133 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.495 local terms energy: -113.798037 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -31.245 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: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -287.507284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.507284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.507284 (E_RNA) where: Base-Base interactions energy: -190.719 where: short stacking energy: -88.938 Base-Backbone interact. energy: -1.968 local terms energy: -94.820829 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -23.078 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: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -308.669662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.669662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.669662 (E_RNA) where: Base-Base interactions energy: -197.402 where: short stacking energy: -103.489 Base-Backbone interact. energy: 0.049 local terms energy: -111.316965 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -31.605 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -223.883801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.883801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.883801 (E_RNA) where: Base-Base interactions energy: -144.707 where: short stacking energy: -79.340 Base-Backbone interact. energy: 0.569 local terms energy: -79.745570 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -9.728 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: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -189.802248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.802248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.802248 (E_RNA) where: Base-Base interactions energy: -121.739 where: short stacking energy: -66.482 Base-Backbone interact. energy: -0.062 local terms energy: -68.001251 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -5.748 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -108.211332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.211332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.211332 (E_RNA) where: Base-Base interactions energy: -43.192 where: short stacking energy: -31.665 Base-Backbone interact. energy: -0.265 local terms energy: -64.754227 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -1.106 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -178.785191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.785191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.785191 (E_RNA) where: Base-Base interactions energy: -101.887 where: short stacking energy: -47.710 Base-Backbone interact. energy: -0.239 local terms energy: -76.658853 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -7.701 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: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -121.046186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.046186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.046186 (E_RNA) where: Base-Base interactions energy: -56.393 where: short stacking energy: -42.622 Base-Backbone interact. energy: 1.031 local terms energy: -65.684073 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -3.212 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -321.528959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.528959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.528959 (E_RNA) where: Base-Base interactions energy: -208.076 where: short stacking energy: -105.676 Base-Backbone interact. energy: -0.385 local terms energy: -113.067411 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -31.399 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: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -341.088107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.088107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.088107 (E_RNA) where: Base-Base interactions energy: -229.264 where: short stacking energy: -106.783 Base-Backbone interact. energy: -0.363 local terms energy: -111.460724 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -32.699 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: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -311.526676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.526676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.526676 (E_RNA) where: Base-Base interactions energy: -200.851 where: short stacking energy: -99.923 Base-Backbone interact. energy: -0.684 local terms energy: -109.992006 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -26.034 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -305.114124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.114124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.114124 (E_RNA) where: Base-Base interactions energy: -210.142 where: short stacking energy: -96.460 Base-Backbone interact. energy: -0.075 local terms energy: -94.897315 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -27.691 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: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -229.763605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.763605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.763605 (E_RNA) where: Base-Base interactions energy: -152.079 where: short stacking energy: -69.936 Base-Backbone interact. energy: -0.115 local terms energy: -77.569798 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -14.816 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -273.823123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.823123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.823123 (E_RNA) where: Base-Base interactions energy: -174.364 where: short stacking energy: -85.505 Base-Backbone interact. energy: -0.145 local terms energy: -99.314064 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -24.970 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: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -191.744937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.744937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.744937 (E_RNA) where: Base-Base interactions energy: -112.431 where: short stacking energy: -66.224 Base-Backbone interact. energy: -0.129 local terms energy: -79.184397 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -15.342 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -112.945208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.945208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.945208 (E_RNA) where: Base-Base interactions energy: -47.980 where: short stacking energy: -43.395 Base-Backbone interact. energy: -0.156 local terms energy: -64.808768 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -1.676 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -192.561494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.561494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.561494 (E_RNA) where: Base-Base interactions energy: -124.095 where: short stacking energy: -57.364 Base-Backbone interact. energy: -0.161 local terms energy: -68.304864 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -7.072 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: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -101.737255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.737255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.737255 (E_RNA) where: Base-Base interactions energy: -32.174 where: short stacking energy: -28.376 Base-Backbone interact. energy: 0.314 local terms energy: -69.877155 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -1.668 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -322.004796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.004796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.004796 (E_RNA) where: Base-Base interactions energy: -216.695 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.070 local terms energy: -105.239963 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -23.463 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: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -346.490338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.490338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.490338 (E_RNA) where: Base-Base interactions energy: -233.184 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.583 local terms energy: -112.723445 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -32.204 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -306.551096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.551096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.551096 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.012 local terms energy: -103.198826 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -28.284 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: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -320.725046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.725046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.725046 (E_RNA) where: Base-Base interactions energy: -215.877 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.011 local terms energy: -104.837219 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -27.881 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: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -252.852958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.852958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.852958 (E_RNA) where: Base-Base interactions energy: -159.481 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.116 local terms energy: -93.256594 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -25.385 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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -211.121541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.121541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.121541 (E_RNA) where: Base-Base interactions energy: -117.277 where: short stacking energy: -58.476 Base-Backbone interact. energy: -0.786 local terms energy: -93.058152 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -14.046 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: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -283.987344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.987344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.987344 (E_RNA) where: Base-Base interactions energy: -182.743 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.344 local terms energy: -100.900047 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -18.340 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -199.908903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.908903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.908903 (E_RNA) where: Base-Base interactions energy: -122.483 where: short stacking energy: -61.565 Base-Backbone interact. energy: -0.187 local terms energy: -77.238720 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -14.927 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: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -126.052734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.052734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.052734 (E_RNA) where: Base-Base interactions energy: -53.534 where: short stacking energy: -51.732 Base-Backbone interact. energy: 0.708 local terms energy: -73.225986 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -6.568 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -108.686857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.686857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.686857 (E_RNA) where: Base-Base interactions energy: -44.723 where: short stacking energy: -44.163 Base-Backbone interact. energy: 0.193 local terms energy: -64.157545 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: -3.887 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -347.568645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.568645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.568645 (E_RNA) where: Base-Base interactions energy: -241.080 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.005 local terms energy: -106.483157 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -28.551 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -324.815036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.815036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.815036 (E_RNA) where: Base-Base interactions energy: -224.191 where: short stacking energy: -99.973 Base-Backbone interact. energy: -1.295 local terms energy: -99.328383 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -25.366 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -312.770298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.770298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.770298 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.014 local terms energy: -106.196541 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -30.804 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -279.359592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.359592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.359592 (E_RNA) where: Base-Base interactions energy: -180.400 where: short stacking energy: -94.828 Base-Backbone interact. energy: -0.375 local terms energy: -98.584286 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -24.388 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -244.958571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.958571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.958571 (E_RNA) where: Base-Base interactions energy: -148.706 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.908 local terms energy: -95.344454 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -15.320 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -218.955868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.955868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.955868 (E_RNA) where: Base-Base interactions energy: -140.802 where: short stacking energy: -76.840 Base-Backbone interact. energy: 1.846 local terms energy: -79.999876 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -11.917 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: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -211.435139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.435139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.435139 (E_RNA) where: Base-Base interactions energy: -136.625 where: short stacking energy: -66.563 Base-Backbone interact. energy: 0.079 local terms energy: -74.889261 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -16.899 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -262.268776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.268776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.268776 (E_RNA) where: Base-Base interactions energy: -172.879 where: short stacking energy: -76.128 Base-Backbone interact. energy: -0.537 local terms energy: -88.852377 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -22.469 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -112.168879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.168879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.168879 (E_RNA) where: Base-Base interactions energy: -39.818 where: short stacking energy: -27.033 Base-Backbone interact. energy: 0.281 local terms energy: -72.631387 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -0.461 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: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -105.143767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.143767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.143767 (E_RNA) where: Base-Base interactions energy: -56.397 where: short stacking energy: -46.103 Base-Backbone interact. energy: -0.082 local terms energy: -48.664927 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -9.338 flat angles P-C4'-P energy: -2.287 tors. eta vs tors. theta energy: -6.905 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: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -346.700326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.700326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.700326 (E_RNA) where: Base-Base interactions energy: -236.034 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.282 local terms energy: -110.384621 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -32.350 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: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -322.431351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.431351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.431351 (E_RNA) where: Base-Base interactions energy: -219.672 where: short stacking energy: -96.183 Base-Backbone interact. energy: -0.734 local terms energy: -102.025444 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -20.422 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: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -306.879378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.879378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.879378 (E_RNA) where: Base-Base interactions energy: -210.466 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.145 local terms energy: -96.268630 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -31.480 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -288.640086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.640086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.640086 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -87.126 Base-Backbone interact. energy: -0.484 local terms energy: -94.062955 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -27.548 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -264.032494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.032494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.032494 (E_RNA) where: Base-Base interactions energy: -165.710 where: short stacking energy: -78.708 Base-Backbone interact. energy: 0.965 local terms energy: -99.286755 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -22.274 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: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -249.880537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.880537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.880537 (E_RNA) where: Base-Base interactions energy: -166.501 where: short stacking energy: -76.956 Base-Backbone interact. energy: 0.175 local terms energy: -83.555368 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -21.247 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: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -187.488124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.488124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.488124 (E_RNA) where: Base-Base interactions energy: -101.392 where: short stacking energy: -58.534 Base-Backbone interact. energy: -0.728 local terms energy: -85.368129 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -17.850 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -259.391352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.391352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.391352 (E_RNA) where: Base-Base interactions energy: -175.848 where: short stacking energy: -75.643 Base-Backbone interact. energy: 0.060 local terms energy: -83.603294 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -13.080 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -128.005927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.005927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.005927 (E_RNA) where: Base-Base interactions energy: -49.855 where: short stacking energy: -44.471 Base-Backbone interact. energy: -0.162 local terms energy: -77.988446 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -8.841 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -106.667043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.667043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.667043 (E_RNA) where: Base-Base interactions energy: -52.746 where: short stacking energy: -38.666 Base-Backbone interact. energy: 0.770 local terms energy: -54.690883 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -2.149 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -322.192683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.192683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.192683 (E_RNA) where: Base-Base interactions energy: -211.610 where: short stacking energy: -91.499 Base-Backbone interact. energy: -0.147 local terms energy: -110.434899 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -25.542 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: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -351.276272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.276272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.276272 (E_RNA) where: Base-Base interactions energy: -230.293 where: short stacking energy: -97.187 Base-Backbone interact. energy: -0.001 local terms energy: -120.982742 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -32.720 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: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -304.430253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.430253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.430253 (E_RNA) where: Base-Base interactions energy: -197.002 where: short stacking energy: -90.818 Base-Backbone interact. energy: -0.045 local terms energy: -107.383605 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -24.885 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -305.072710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.072710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.072710 (E_RNA) where: Base-Base interactions energy: -207.167 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.197 local terms energy: -97.709222 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -23.869 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -240.399464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.399464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.399464 (E_RNA) where: Base-Base interactions energy: -148.868 where: short stacking energy: -57.359 Base-Backbone interact. energy: -0.269 local terms energy: -91.262428 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -16.681 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: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -247.867521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.867521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.867521 (E_RNA) where: Base-Base interactions energy: -162.790 where: short stacking energy: -60.181 Base-Backbone interact. energy: -1.472 local terms energy: -83.604860 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -12.488 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: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -270.506995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.506995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.506995 (E_RNA) where: Base-Base interactions energy: -179.597 where: short stacking energy: -81.520 Base-Backbone interact. energy: -0.317 local terms energy: -90.593834 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -19.520 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: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -195.747037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.747037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.747037 (E_RNA) where: Base-Base interactions energy: -124.557 where: short stacking energy: -76.450 Base-Backbone interact. energy: 1.191 local terms energy: -72.380848 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -11.955 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -125.373506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.373506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.373506 (E_RNA) where: Base-Base interactions energy: -47.923 where: short stacking energy: -43.646 Base-Backbone interact. energy: -1.871 local terms energy: -75.579890 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -6.577 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: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -113.576759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.576759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.576759 (E_RNA) where: Base-Base interactions energy: -54.990 where: short stacking energy: -35.003 Base-Backbone interact. energy: 1.763 local terms energy: -60.350574 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -1.439 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -322.591619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.591619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.591619 (E_RNA) where: Base-Base interactions energy: -213.184 where: short stacking energy: -106.032 Base-Backbone interact. energy: -0.005 local terms energy: -109.401860 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -28.818 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: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -343.072723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.072723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.072723 (E_RNA) where: Base-Base interactions energy: -237.550 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.089 local terms energy: -105.433589 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -32.560 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: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -301.715172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.715172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.715172 (E_RNA) where: Base-Base interactions energy: -202.410 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.186 local terms energy: -99.119309 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -28.854 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -315.482901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.482901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.482901 (E_RNA) where: Base-Base interactions energy: -215.350 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.009 local terms energy: -100.123935 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -22.909 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -233.743929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.743929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.743929 (E_RNA) where: Base-Base interactions energy: -158.202 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.207 local terms energy: -75.334713 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -11.011 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: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -267.562323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.562323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.562323 (E_RNA) where: Base-Base interactions energy: -178.546 where: short stacking energy: -75.322 Base-Backbone interact. energy: -0.237 local terms energy: -88.779629 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -18.884 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: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -237.453836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.453836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.453836 (E_RNA) where: Base-Base interactions energy: -153.728 where: short stacking energy: -71.183 Base-Backbone interact. energy: -0.462 local terms energy: -83.263671 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -14.716 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -187.286701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.286701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.286701 (E_RNA) where: Base-Base interactions energy: -114.742 where: short stacking energy: -60.202 Base-Backbone interact. energy: -0.549 local terms energy: -71.995492 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -9.747 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -110.114169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.114169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.114169 (E_RNA) where: Base-Base interactions energy: -43.325 where: short stacking energy: -42.584 Base-Backbone interact. energy: -1.374 local terms energy: -65.415199 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -10.976 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: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -102.887530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.887530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.887530 (E_RNA) where: Base-Base interactions energy: -42.130 where: short stacking energy: -38.682 Base-Backbone interact. energy: -0.600 local terms energy: -60.157504 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -2.509 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -354.812664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.812664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.812664 (E_RNA) where: Base-Base interactions energy: -240.122 where: short stacking energy: -103.372 Base-Backbone interact. energy: -0.254 local terms energy: -114.436359 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -31.268 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: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -315.375888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.375888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.375888 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -87.358 Base-Backbone interact. energy: -1.541 local terms energy: -106.497637 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -22.459 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -308.944576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.944576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.944576 (E_RNA) where: Base-Base interactions energy: -200.808 where: short stacking energy: -94.696 Base-Backbone interact. energy: -0.003 local terms energy: -108.133573 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -25.987 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -311.611142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.611142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.611142 (E_RNA) where: Base-Base interactions energy: -209.177 where: short stacking energy: -92.491 Base-Backbone interact. energy: -0.043 local terms energy: -102.390669 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -26.861 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: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -267.056869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.056869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.056869 (E_RNA) where: Base-Base interactions energy: -168.676 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.125 local terms energy: -98.255963 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -20.473 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -228.055705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.055705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.055705 (E_RNA) where: Base-Base interactions energy: -154.119 where: short stacking energy: -72.057 Base-Backbone interact. energy: -0.653 local terms energy: -73.283925 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -16.034 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: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -197.359789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.359789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.359789 (E_RNA) where: Base-Base interactions energy: -120.077 where: short stacking energy: -66.807 Base-Backbone interact. energy: 1.432 local terms energy: -78.714746 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -20.826 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: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -227.597422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.597422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.597422 (E_RNA) where: Base-Base interactions energy: -141.524 where: short stacking energy: -54.785 Base-Backbone interact. energy: -0.585 local terms energy: -85.487677 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -16.457 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: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -128.477366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.477366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.477366 (E_RNA) where: Base-Base interactions energy: -60.400 where: short stacking energy: -30.251 Base-Backbone interact. energy: -0.774 local terms energy: -67.302725 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: 2.353 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -117.260182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.260182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.260182 (E_RNA) where: Base-Base interactions energy: -52.475 where: short stacking energy: -49.588 Base-Backbone interact. energy: -0.353 local terms energy: -64.432128 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -3.131 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: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -352.058232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.058232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.058232 (E_RNA) where: Base-Base interactions energy: -240.404 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.002 local terms energy: -111.651743 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -33.416 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: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -317.138261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.138261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.138261 (E_RNA) where: Base-Base interactions energy: -213.057 where: short stacking energy: -90.144 Base-Backbone interact. energy: -0.115 local terms energy: -103.966252 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -23.009 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -303.178868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.178868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.178868 (E_RNA) where: Base-Base interactions energy: -200.269 where: short stacking energy: -95.107 Base-Backbone interact. energy: -0.022 local terms energy: -102.888218 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -25.717 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: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -259.651016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.651016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.651016 (E_RNA) where: Base-Base interactions energy: -167.165 where: short stacking energy: -69.822 Base-Backbone interact. energy: -0.039 local terms energy: -92.446159 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -20.181 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -295.653340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.653340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.653340 (E_RNA) where: Base-Base interactions energy: -196.829 where: short stacking energy: -72.892 Base-Backbone interact. energy: -0.127 local terms energy: -98.697752 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -15.659 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: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -199.083028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.083028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.083028 (E_RNA) where: Base-Base interactions energy: -107.619 where: short stacking energy: -62.553 Base-Backbone interact. energy: -0.057 local terms energy: -91.407299 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -14.780 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: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -219.442791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.442791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.442791 (E_RNA) where: Base-Base interactions energy: -141.580 where: short stacking energy: -69.403 Base-Backbone interact. energy: -0.644 local terms energy: -77.219349 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -15.108 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: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -238.536563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.536563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.536563 (E_RNA) where: Base-Base interactions energy: -160.752 where: short stacking energy: -70.236 Base-Backbone interact. energy: 2.392 local terms energy: -80.176524 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -14.585 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -117.870899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.870899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.870899 (E_RNA) where: Base-Base interactions energy: -49.507 where: short stacking energy: -26.468 Base-Backbone interact. energy: 1.883 local terms energy: -70.247260 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -2.391 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -103.347976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.347976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.347976 (E_RNA) where: Base-Base interactions energy: -34.294 where: short stacking energy: -29.014 Base-Backbone interact. energy: -0.905 local terms energy: -68.149121 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -2.103 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -349.400904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.400904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.400904 (E_RNA) where: Base-Base interactions energy: -237.006 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.009 local terms energy: -112.386115 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -34.500 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: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -320.863850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.863850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.863850 (E_RNA) where: Base-Base interactions energy: -215.510 where: short stacking energy: -102.659 Base-Backbone interact. energy: -1.104 local terms energy: -104.250655 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -27.848 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -301.833772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.833772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.833772 (E_RNA) where: Base-Base interactions energy: -198.482 where: short stacking energy: -95.718 Base-Backbone interact. energy: -0.136 local terms energy: -103.216020 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -25.755 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -266.318759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.318759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.318759 (E_RNA) where: Base-Base interactions energy: -173.317 where: short stacking energy: -80.458 Base-Backbone interact. energy: -0.622 local terms energy: -92.380133 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -19.439 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -285.772650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.772650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.772650 (E_RNA) where: Base-Base interactions energy: -199.255 where: short stacking energy: -88.560 Base-Backbone interact. energy: -0.089 local terms energy: -86.428300 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -21.273 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -202.763257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.763257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.763257 (E_RNA) where: Base-Base interactions energy: -110.059 where: short stacking energy: -64.820 Base-Backbone interact. energy: -0.359 local terms energy: -92.345051 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -14.405 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -221.416538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.416538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.416538 (E_RNA) where: Base-Base interactions energy: -137.026 where: short stacking energy: -61.582 Base-Backbone interact. energy: -0.294 local terms energy: -84.095738 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -12.474 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: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -223.025744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.025744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.025744 (E_RNA) where: Base-Base interactions energy: -139.811 where: short stacking energy: -72.324 Base-Backbone interact. energy: -0.212 local terms energy: -83.002753 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -12.397 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -109.096309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.096309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.096309 (E_RNA) where: Base-Base interactions energy: -40.369 where: short stacking energy: -40.369 Base-Backbone interact. energy: 0.011 local terms energy: -68.737839 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -2.547 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -98.199089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.199089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.199089 (E_RNA) where: Base-Base interactions energy: -36.403 where: short stacking energy: -31.754 Base-Backbone interact. energy: 4.910 local terms energy: -66.706025 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -3.625 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: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -349.621608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.621608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.621608 (E_RNA) where: Base-Base interactions energy: -234.412 where: short stacking energy: -109.914 Base-Backbone interact. energy: -0.003 local terms energy: -115.207399 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -31.565 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: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -312.018059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.018059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.018059 (E_RNA) where: Base-Base interactions energy: -212.674 where: short stacking energy: -101.186 Base-Backbone interact. energy: -0.102 local terms energy: -99.241375 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -27.163 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -312.461311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.461311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.461311 (E_RNA) where: Base-Base interactions energy: -207.806 where: short stacking energy: -102.830 Base-Backbone interact. energy: -0.001 local terms energy: -104.653968 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -30.236 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: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -290.285827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.285827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.285827 (E_RNA) where: Base-Base interactions energy: -202.928 where: short stacking energy: -84.871 Base-Backbone interact. energy: -0.334 local terms energy: -87.024023 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -19.353 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: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -298.108285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.108285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.108285 (E_RNA) where: Base-Base interactions energy: -194.385 where: short stacking energy: -97.098 Base-Backbone interact. energy: -1.121 local terms energy: -102.601386 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -26.858 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -208.982717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.982717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.982717 (E_RNA) where: Base-Base interactions energy: -136.389 where: short stacking energy: -65.798 Base-Backbone interact. energy: -0.168 local terms energy: -72.425150 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -12.029 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -222.652067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.652067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.652067 (E_RNA) where: Base-Base interactions energy: -144.518 where: short stacking energy: -64.725 Base-Backbone interact. energy: -0.678 local terms energy: -77.455922 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -12.831 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: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -178.761542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.761542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.761542 (E_RNA) where: Base-Base interactions energy: -107.519 where: short stacking energy: -60.498 Base-Backbone interact. energy: -0.233 local terms energy: -71.009860 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -9.168 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: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -113.682696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.682696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.682696 (E_RNA) where: Base-Base interactions energy: -44.269 where: short stacking energy: -42.399 Base-Backbone interact. energy: -0.798 local terms energy: -68.615612 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -7.468 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: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -111.509236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.509236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.509236 (E_RNA) where: Base-Base interactions energy: -53.359 where: short stacking energy: -53.297 Base-Backbone interact. energy: -0.298 local terms energy: -57.851843 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -8.455 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -6.540 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -344.917401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.917401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.917401 (E_RNA) where: Base-Base interactions energy: -229.975 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.209 local terms energy: -114.733445 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -31.106 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: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -312.504275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.504275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.504275 (E_RNA) where: Base-Base interactions energy: -206.058 where: short stacking energy: -99.530 Base-Backbone interact. energy: 0.392 local terms energy: -106.838131 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -25.127 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: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -315.379619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.379619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.379619 (E_RNA) where: Base-Base interactions energy: -211.172 where: short stacking energy: -89.023 Base-Backbone interact. energy: -0.375 local terms energy: -103.832304 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -23.409 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: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -315.032130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.032130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.032130 (E_RNA) where: Base-Base interactions energy: -217.331 where: short stacking energy: -98.429 Base-Backbone interact. energy: -0.510 local terms energy: -97.190323 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -29.465 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: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -282.207158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.207158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.207158 (E_RNA) where: Base-Base interactions energy: -179.711 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.026 local terms energy: -102.469572 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -23.324 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: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -196.233783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.233783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.233783 (E_RNA) where: Base-Base interactions energy: -115.333 where: short stacking energy: -59.996 Base-Backbone interact. energy: -1.936 local terms energy: -78.964925 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -7.647 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: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -277.093544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.093544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.093544 (E_RNA) where: Base-Base interactions energy: -185.611 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.140 local terms energy: -91.342172 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -21.762 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: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -191.997127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.997127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.997127 (E_RNA) where: Base-Base interactions energy: -118.174 where: short stacking energy: -51.370 Base-Backbone interact. energy: 1.352 local terms energy: -75.175516 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -6.399 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: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -106.251296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.251296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.251296 (E_RNA) where: Base-Base interactions energy: -44.013 where: short stacking energy: -31.850 Base-Backbone interact. energy: -0.503 local terms energy: -61.735285 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: 0.116 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: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -112.708919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.708919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.708919 (E_RNA) where: Base-Base interactions energy: -45.866 where: short stacking energy: -38.201 Base-Backbone interact. energy: -0.234 local terms energy: -66.608752 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -2.413 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: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -346.625069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.625069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.625069 (E_RNA) where: Base-Base interactions energy: -229.278 where: short stacking energy: -107.281 Base-Backbone interact. energy: -1.589 local terms energy: -115.757660 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -32.683 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: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -318.594105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.594105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.594105 (E_RNA) where: Base-Base interactions energy: -216.533 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.001 local terms energy: -102.060120 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -26.321 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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -298.766625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.766625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.766625 (E_RNA) where: Base-Base interactions energy: -201.726 where: short stacking energy: -95.029 Base-Backbone interact. energy: -0.009 local terms energy: -97.032172 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -23.963 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -305.043825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.043825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.043825 (E_RNA) where: Base-Base interactions energy: -201.322 where: short stacking energy: -87.009 Base-Backbone interact. energy: -1.233 local terms energy: -102.489004 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -25.249 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: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -285.385617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.385617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.385617 (E_RNA) where: Base-Base interactions energy: -185.632 where: short stacking energy: -82.415 Base-Backbone interact. energy: -0.056 local terms energy: -99.696717 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -25.415 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: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -285.587690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.587690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.587690 (E_RNA) where: Base-Base interactions energy: -196.242 where: short stacking energy: -94.673 Base-Backbone interact. energy: 0.649 local terms energy: -89.994695 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -25.122 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -194.933339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.933339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.933339 (E_RNA) where: Base-Base interactions energy: -121.460 where: short stacking energy: -57.566 Base-Backbone interact. energy: -0.283 local terms energy: -73.189725 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -6.310 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -117.252762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.252762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.252762 (E_RNA) where: Base-Base interactions energy: -53.273 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.783 local terms energy: -63.196707 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -5.279 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -195.026257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.026257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.026257 (E_RNA) where: Base-Base interactions energy: -114.914 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.778 local terms energy: -79.333590 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -15.071 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: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -107.653933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.653933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.653933 (E_RNA) where: Base-Base interactions energy: -41.466 where: short stacking energy: -39.485 Base-Backbone interact. energy: -0.084 local terms energy: -66.103637 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -0.186 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -348.082772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.082772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.082772 (E_RNA) where: Base-Base interactions energy: -232.590 where: short stacking energy: -103.024 Base-Backbone interact. energy: -0.002 local terms energy: -115.490668 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -33.646 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: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -323.877373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.877373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.877373 (E_RNA) where: Base-Base interactions energy: -216.294 where: short stacking energy: -100.050 Base-Backbone interact. energy: -0.017 local terms energy: -107.566262 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -24.751 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: 374 Temperature: 1.000000 Total energy: -320.543420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.543420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.543420 (E_RNA) where: Base-Base interactions energy: -219.497 where: short stacking energy: -92.105 Base-Backbone interact. energy: -1.415 local terms energy: -99.630770 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -28.847 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -298.996675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.996675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.996675 (E_RNA) where: Base-Base interactions energy: -206.396 where: short stacking energy: -93.446 Base-Backbone interact. energy: -0.903 local terms energy: -91.697805 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -22.413 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -294.825638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.825638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.825638 (E_RNA) where: Base-Base interactions energy: -194.160 where: short stacking energy: -89.739 Base-Backbone interact. energy: -0.020 local terms energy: -100.646165 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -24.197 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -279.481422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.481422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.481422 (E_RNA) where: Base-Base interactions energy: -187.815 where: short stacking energy: -88.966 Base-Backbone interact. energy: -0.203 local terms energy: -91.463129 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -24.533 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: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -211.318882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.318882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.318882 (E_RNA) where: Base-Base interactions energy: -131.192 where: short stacking energy: -80.475 Base-Backbone interact. energy: 1.316 local terms energy: -81.442608 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -18.029 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: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -132.939241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.939241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.939241 (E_RNA) where: Base-Base interactions energy: -69.012 where: short stacking energy: -47.557 Base-Backbone interact. energy: -0.373 local terms energy: -63.554814 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -6.329 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: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -214.195432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.195432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.195432 (E_RNA) where: Base-Base interactions energy: -131.082 where: short stacking energy: -66.937 Base-Backbone interact. energy: -1.076 local terms energy: -82.037158 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -17.623 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: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -96.194150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.194150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.194150 (E_RNA) where: Base-Base interactions energy: -33.782 where: short stacking energy: -25.993 Base-Backbone interact. energy: -0.869 local terms energy: -61.542919 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: 0.163 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: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -351.581850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.581850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.581850 (E_RNA) where: Base-Base interactions energy: -235.899 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.636 local terms energy: -115.046307 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -33.628 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: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -325.383402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.383402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.383402 (E_RNA) where: Base-Base interactions energy: -221.023 where: short stacking energy: -96.376 Base-Backbone interact. energy: -0.007 local terms energy: -104.353354 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -32.170 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: 375 Temperature: 1.000000 Total energy: -314.264726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.264726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.264726 (E_RNA) where: Base-Base interactions energy: -222.045 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.017 local terms energy: -92.202532 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -24.447 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: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -313.487102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.487102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.487102 (E_RNA) where: Base-Base interactions energy: -206.414 where: short stacking energy: -99.273 Base-Backbone interact. energy: -0.008 local terms energy: -107.065124 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -26.584 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: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -293.372664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.372664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.372664 (E_RNA) where: Base-Base interactions energy: -195.516 where: short stacking energy: -86.609 Base-Backbone interact. energy: -0.177 local terms energy: -97.679790 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -27.866 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: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -279.187595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.187595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.187595 (E_RNA) where: Base-Base interactions energy: -181.904 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.055 local terms energy: -97.228861 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.351 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -213.679616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.679616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.679616 (E_RNA) where: Base-Base interactions energy: -123.863 where: short stacking energy: -70.931 Base-Backbone interact. energy: -0.334 local terms energy: -89.483096 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -16.971 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: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -251.916211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.916211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.916211 (E_RNA) where: Base-Base interactions energy: -175.752 where: short stacking energy: -83.929 Base-Backbone interact. energy: 0.463 local terms energy: -76.628034 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -9.516 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -19.527 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -110.326158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.326158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.326158 (E_RNA) where: Base-Base interactions energy: -42.498 where: short stacking energy: -41.798 Base-Backbone interact. energy: -0.192 local terms energy: -67.635544 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -4.115 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: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -102.777405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.777405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.777405 (E_RNA) where: Base-Base interactions energy: -38.192 where: short stacking energy: -31.969 Base-Backbone interact. energy: 3.126 local terms energy: -67.711257 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -3.883 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -357.792417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.792417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.792417 (E_RNA) where: Base-Base interactions energy: -241.993 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.485 local terms energy: -115.314593 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -33.085 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: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -329.746700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.746700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.746700 (E_RNA) where: Base-Base interactions energy: -223.431 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.046 local terms energy: -106.269199 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -30.209 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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -302.493232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.493232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.493232 (E_RNA) where: Base-Base interactions energy: -204.247 where: short stacking energy: -89.750 Base-Backbone interact. energy: -0.989 local terms energy: -97.257360 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -24.468 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: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -311.068945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.068945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.068945 (E_RNA) where: Base-Base interactions energy: -221.524 where: short stacking energy: -92.211 Base-Backbone interact. energy: -0.063 local terms energy: -89.481780 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -22.926 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -293.507437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.507437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.507437 (E_RNA) where: Base-Base interactions energy: -192.259 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.119 local terms energy: -101.128933 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -27.433 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: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -261.462001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.462001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.462001 (E_RNA) where: Base-Base interactions energy: -172.638 where: short stacking energy: -88.213 Base-Backbone interact. energy: -0.118 local terms energy: -88.705892 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -24.270 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: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -261.735862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.735862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.735862 (E_RNA) where: Base-Base interactions energy: -176.058 where: short stacking energy: -85.983 Base-Backbone interact. energy: -1.416 local terms energy: -84.262241 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -20.960 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -189.253345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.253345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.253345 (E_RNA) where: Base-Base interactions energy: -114.594 where: short stacking energy: -58.030 Base-Backbone interact. energy: 1.121 local terms energy: -75.779664 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -8.233 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: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -106.274354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.274354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.274354 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -43.966 Base-Backbone interact. energy: 0.212 local terms energy: -62.520617 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -3.898 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -110.825727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.825727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.825727 (E_RNA) where: Base-Base interactions energy: -42.198 where: short stacking energy: -42.198 Base-Backbone interact. energy: -0.108 local terms energy: -68.520211 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -7.626 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: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -356.491230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.491230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.491230 (E_RNA) where: Base-Base interactions energy: -235.767 where: short stacking energy: -108.616 Base-Backbone interact. energy: -0.123 local terms energy: -120.600658 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -33.035 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: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -306.866509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.866509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.866509 (E_RNA) where: Base-Base interactions energy: -211.805 where: short stacking energy: -93.784 Base-Backbone interact. energy: -0.067 local terms energy: -94.994583 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -25.694 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -293.787455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.787455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.787455 (E_RNA) where: Base-Base interactions energy: -191.790 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.373 local terms energy: -101.624690 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -28.074 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -319.975172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.975172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.975172 (E_RNA) where: Base-Base interactions energy: -217.180 where: short stacking energy: -108.492 Base-Backbone interact. energy: -0.075 local terms energy: -102.720512 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -28.269 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -297.122149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.122149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.122149 (E_RNA) where: Base-Base interactions energy: -196.087 where: short stacking energy: -88.649 Base-Backbone interact. energy: -0.002 local terms energy: -101.033845 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -27.137 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -256.417020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.417020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.417020 (E_RNA) where: Base-Base interactions energy: -158.872 where: short stacking energy: -70.674 Base-Backbone interact. energy: -0.236 local terms energy: -97.309663 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -16.136 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: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -262.956783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.956783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.956783 (E_RNA) where: Base-Base interactions energy: -168.426 where: short stacking energy: -94.836 Base-Backbone interact. energy: 0.371 local terms energy: -94.901637 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -22.688 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -181.652397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.652397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.652397 (E_RNA) where: Base-Base interactions energy: -106.690 where: short stacking energy: -62.646 Base-Backbone interact. energy: -0.272 local terms energy: -74.689782 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -13.896 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -98.173004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.173004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.173004 (E_RNA) where: Base-Base interactions energy: -34.766 where: short stacking energy: -34.766 Base-Backbone interact. energy: -0.246 local terms energy: -63.160808 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: 3.936 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -105.564994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.564994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.564994 (E_RNA) where: Base-Base interactions energy: -32.668 where: short stacking energy: -30.208 Base-Backbone interact. energy: -0.208 local terms energy: -72.689008 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -5.223 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: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -341.269536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.269536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.269536 (E_RNA) where: Base-Base interactions energy: -226.837 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.015 local terms energy: -114.416940 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -35.066 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: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -318.310194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.310194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.310194 (E_RNA) where: Base-Base interactions energy: -213.262 where: short stacking energy: -98.088 Base-Backbone interact. energy: -0.157 local terms energy: -104.891096 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -24.306 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: 378 Temperature: 1.000000 Total energy: -318.185671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.185671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.185671 (E_RNA) where: Base-Base interactions energy: -221.379 where: short stacking energy: -106.209 Base-Backbone interact. energy: -0.457 local terms energy: -96.350259 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -28.743 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: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -306.042114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.042114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.042114 (E_RNA) where: Base-Base interactions energy: -211.076 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.410 local terms energy: -94.556364 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -26.741 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: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -289.070695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.070695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.070695 (E_RNA) where: Base-Base interactions energy: -184.585 where: short stacking energy: -95.193 Base-Backbone interact. energy: 1.220 local terms energy: -105.705840 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -25.512 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: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -279.159283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.159283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.159283 (E_RNA) where: Base-Base interactions energy: -184.140 where: short stacking energy: -82.874 Base-Backbone interact. energy: 0.077 local terms energy: -95.096049 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -24.599 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: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -255.722790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.722790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.722790 (E_RNA) where: Base-Base interactions energy: -164.700 where: short stacking energy: -83.822 Base-Backbone interact. energy: -0.422 local terms energy: -90.600593 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -18.488 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -192.727881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.727881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.727881 (E_RNA) where: Base-Base interactions energy: -108.416 where: short stacking energy: -64.492 Base-Backbone interact. energy: 0.192 local terms energy: -84.504283 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -7.551 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -125.628960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.628960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.628960 (E_RNA) where: Base-Base interactions energy: -59.516 where: short stacking energy: -56.784 Base-Backbone interact. energy: -0.196 local terms energy: -65.917404 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -10.792 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: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -103.920118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.920118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.920118 (E_RNA) where: Base-Base interactions energy: -46.867 where: short stacking energy: -34.143 Base-Backbone interact. energy: 0.763 local terms energy: -57.816216 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -3.562 tors. eta vs tors. theta energy: -0.132 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -348.843735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.843735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.843735 (E_RNA) where: Base-Base interactions energy: -236.415 where: short stacking energy: -107.822 Base-Backbone interact. energy: -0.155 local terms energy: -112.273912 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -30.213 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: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -332.942203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.942203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.942203 (E_RNA) where: Base-Base interactions energy: -227.808 where: short stacking energy: -103.602 Base-Backbone interact. energy: -0.006 local terms energy: -105.128277 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -26.982 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -310.207403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.207403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.207403 (E_RNA) where: Base-Base interactions energy: -204.817 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.371 local terms energy: -105.019365 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -29.938 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -289.381061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.381061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.381061 (E_RNA) where: Base-Base interactions energy: -186.672 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.952 local terms energy: -101.757268 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -31.061 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -294.337706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.337706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.337706 (E_RNA) where: Base-Base interactions energy: -198.417 where: short stacking energy: -97.080 Base-Backbone interact. energy: -1.093 local terms energy: -94.828598 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -22.222 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -272.423349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.423349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.423349 (E_RNA) where: Base-Base interactions energy: -195.553 where: short stacking energy: -78.785 Base-Backbone interact. energy: -0.363 local terms energy: -76.506825 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -8.625 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: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -269.616635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.616635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.616635 (E_RNA) where: Base-Base interactions energy: -175.041 where: short stacking energy: -88.785 Base-Backbone interact. energy: -0.043 local terms energy: -94.532325 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -24.025 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -173.568114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.568114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.568114 (E_RNA) where: Base-Base interactions energy: -108.015 where: short stacking energy: -63.151 Base-Backbone interact. energy: 0.316 local terms energy: -65.869615 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -9.070 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -13.525 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: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -105.740648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.740648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.740648 (E_RNA) where: Base-Base interactions energy: -53.538 where: short stacking energy: -47.004 Base-Backbone interact. energy: -0.359 local terms energy: -51.843805 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: 2.001 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: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -109.633044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.633044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.633044 (E_RNA) where: Base-Base interactions energy: -50.758 where: short stacking energy: -31.835 Base-Backbone interact. energy: 2.015 local terms energy: -60.890859 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -3.081 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -351.420876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.420876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.420876 (E_RNA) where: Base-Base interactions energy: -228.857 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.122 local terms energy: -122.441344 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -30.763 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: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -328.520614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.520614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.520614 (E_RNA) where: Base-Base interactions energy: -219.729 where: short stacking energy: -99.639 Base-Backbone interact. energy: -0.449 local terms energy: -108.343171 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -28.749 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: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -310.823430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.823430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.823430 (E_RNA) where: Base-Base interactions energy: -204.648 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.076 local terms energy: -106.099148 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -29.013 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -300.091960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.091960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.091960 (E_RNA) where: Base-Base interactions energy: -203.331 where: short stacking energy: -79.415 Base-Backbone interact. energy: -0.195 local terms energy: -96.566235 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -19.852 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -273.769170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.769170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.769170 (E_RNA) where: Base-Base interactions energy: -176.873 where: short stacking energy: -84.279 Base-Backbone interact. energy: -2.772 local terms energy: -94.123639 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -22.930 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -281.884201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.884201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.884201 (E_RNA) where: Base-Base interactions energy: -189.878 where: short stacking energy: -84.621 Base-Backbone interact. energy: 0.308 local terms energy: -92.313771 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -22.269 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: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -283.202713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.202713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.202713 (E_RNA) where: Base-Base interactions energy: -188.287 where: short stacking energy: -78.766 Base-Backbone interact. energy: -0.564 local terms energy: -94.351282 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -24.509 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: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -175.722869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.722869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.722869 (E_RNA) where: Base-Base interactions energy: -97.130 where: short stacking energy: -56.194 Base-Backbone interact. energy: -0.140 local terms energy: -78.453124 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -4.207 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: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -100.476943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.476943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.476943 (E_RNA) where: Base-Base interactions energy: -46.437 where: short stacking energy: -31.008 Base-Backbone interact. energy: -1.326 local terms energy: -52.713951 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: 7.596 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: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -109.738513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.738513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.738513 (E_RNA) where: Base-Base interactions energy: -41.624 where: short stacking energy: -40.712 Base-Backbone interact. energy: 1.339 local terms energy: -69.453560 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -3.787 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -353.295520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.295520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.295520 (E_RNA) where: Base-Base interactions energy: -233.571 where: short stacking energy: -106.584 Base-Backbone interact. energy: -0.085 local terms energy: -119.638936 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -31.097 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: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -331.170106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.170106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.170106 (E_RNA) where: Base-Base interactions energy: -222.366 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.002 local terms energy: -108.801974 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -30.734 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: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -298.727748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.727748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.727748 (E_RNA) where: Base-Base interactions energy: -203.147 where: short stacking energy: -92.646 Base-Backbone interact. energy: -0.599 local terms energy: -94.981294 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -22.371 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -289.333330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.333330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.333330 (E_RNA) where: Base-Base interactions energy: -205.819 where: short stacking energy: -82.422 Base-Backbone interact. energy: 1.799 local terms energy: -85.313061 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -21.558 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: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -263.011996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.011996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.011996 (E_RNA) where: Base-Base interactions energy: -167.242 where: short stacking energy: -79.839 Base-Backbone interact. energy: -0.440 local terms energy: -95.330673 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -21.577 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -274.601213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.601213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.601213 (E_RNA) where: Base-Base interactions energy: -181.497 where: short stacking energy: -81.888 Base-Backbone interact. energy: -1.075 local terms energy: -92.029586 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -21.915 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -263.621932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.621932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.621932 (E_RNA) where: Base-Base interactions energy: -169.915 where: short stacking energy: -78.228 Base-Backbone interact. energy: -0.113 local terms energy: -93.594113 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -22.274 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -187.363344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.363344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.363344 (E_RNA) where: Base-Base interactions energy: -103.995 where: short stacking energy: -55.214 Base-Backbone interact. energy: 0.063 local terms energy: -83.431742 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -14.398 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: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -107.606270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.606270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.606270 (E_RNA) where: Base-Base interactions energy: -43.884 where: short stacking energy: -43.884 Base-Backbone interact. energy: 3.953 local terms energy: -67.675176 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -3.179 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -102.310219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.310219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.310219 (E_RNA) where: Base-Base interactions energy: -24.533 where: short stacking energy: -16.385 Base-Backbone interact. energy: 3.451 local terms energy: -81.228237 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -6.824 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: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -344.432215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.432215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.432215 (E_RNA) where: Base-Base interactions energy: -235.896 where: short stacking energy: -105.211 Base-Backbone interact. energy: -0.097 local terms energy: -108.439932 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -30.800 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: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -332.630608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.630608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.630608 (E_RNA) where: Base-Base interactions energy: -217.978 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.003 local terms energy: -114.649110 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -33.747 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -294.478730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.478730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.478730 (E_RNA) where: Base-Base interactions energy: -193.598 where: short stacking energy: -102.705 Base-Backbone interact. energy: -0.002 local terms energy: -100.878706 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -29.432 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: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -290.397338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.397338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.397338 (E_RNA) where: Base-Base interactions energy: -196.359 where: short stacking energy: -95.381 Base-Backbone interact. energy: -0.595 local terms energy: -93.443770 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -27.570 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: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -277.573119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.573119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.573119 (E_RNA) where: Base-Base interactions energy: -181.852 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.116 local terms energy: -95.605380 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -21.252 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -271.456445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.456445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.456445 (E_RNA) where: Base-Base interactions energy: -174.479 where: short stacking energy: -82.908 Base-Backbone interact. energy: 0.068 local terms energy: -97.045638 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -23.499 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: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -251.970281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.970281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.970281 (E_RNA) where: Base-Base interactions energy: -174.228 where: short stacking energy: -84.524 Base-Backbone interact. energy: -0.726 local terms energy: -77.016704 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -21.474 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -189.596994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.596994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.596994 (E_RNA) where: Base-Base interactions energy: -109.690 where: short stacking energy: -60.167 Base-Backbone interact. energy: -0.671 local terms energy: -79.236109 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -6.605 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: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -107.593704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.593704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.593704 (E_RNA) where: Base-Base interactions energy: -48.245 where: short stacking energy: -26.264 Base-Backbone interact. energy: -0.101 local terms energy: -59.247537 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: 3.658 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: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -96.585909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.585909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.585909 (E_RNA) where: Base-Base interactions energy: -32.112 where: short stacking energy: -31.259 Base-Backbone interact. energy: 0.987 local terms energy: -65.461703 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: 0.271 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -352.468070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.468070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.468070 (E_RNA) where: Base-Base interactions energy: -235.951 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.020 local terms energy: -116.496243 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -36.176 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: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -308.266460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.266460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.266460 (E_RNA) where: Base-Base interactions energy: -204.599 where: short stacking energy: -111.369 Base-Backbone interact. energy: 0.509 local terms energy: -104.177054 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -25.529 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: 383 Temperature: 1.000000 Total energy: -336.145364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.145364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.145364 (E_RNA) where: Base-Base interactions energy: -220.296 where: short stacking energy: -99.350 Base-Backbone interact. energy: -0.002 local terms energy: -115.846539 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -32.085 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -293.793355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.793355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.793355 (E_RNA) where: Base-Base interactions energy: -194.711 where: short stacking energy: -82.920 Base-Backbone interact. energy: -0.288 local terms energy: -98.794235 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -22.997 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -276.671807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.671807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.671807 (E_RNA) where: Base-Base interactions energy: -185.720 where: short stacking energy: -64.699 Base-Backbone interact. energy: -0.171 local terms energy: -90.780794 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -19.482 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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -273.697236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.697236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.697236 (E_RNA) where: Base-Base interactions energy: -186.369 where: short stacking energy: -83.178 Base-Backbone interact. energy: 1.110 local terms energy: -88.438874 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -23.575 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -259.095168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.095168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.095168 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -71.107 Base-Backbone interact. energy: -0.729 local terms energy: -95.986664 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -18.353 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: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -127.282932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.282932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.282932 (E_RNA) where: Base-Base interactions energy: -64.112 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.512 local terms energy: -62.658487 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -1.926 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -109.501477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.501477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.501477 (E_RNA) where: Base-Base interactions energy: -47.140 where: short stacking energy: -40.160 Base-Backbone interact. energy: -0.472 local terms energy: -61.889309 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -3.878 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: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -103.014478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.014478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.014478 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -35.813 Base-Backbone interact. energy: -0.088 local terms energy: -64.146280 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -5.940 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -347.590888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.590888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.590888 (E_RNA) where: Base-Base interactions energy: -238.733 where: short stacking energy: -101.422 Base-Backbone interact. energy: -0.527 local terms energy: -108.330899 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -31.648 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: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -323.963737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.963737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.963737 (E_RNA) where: Base-Base interactions energy: -215.704 where: short stacking energy: -87.072 Base-Backbone interact. energy: -0.127 local terms energy: -108.132780 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -27.855 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: 384 Temperature: 1.000000 Total energy: -328.498212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.498212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.498212 (E_RNA) where: Base-Base interactions energy: -225.865 where: short stacking energy: -108.787 Base-Backbone interact. energy: -0.218 local terms energy: -102.415175 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -29.116 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: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -305.237737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.237737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.237737 (E_RNA) where: Base-Base interactions energy: -214.120 where: short stacking energy: -89.926 Base-Backbone interact. energy: -0.107 local terms energy: -91.009801 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -20.763 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: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -292.793832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.793832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.793832 (E_RNA) where: Base-Base interactions energy: -194.827 where: short stacking energy: -93.244 Base-Backbone interact. energy: -0.095 local terms energy: -97.871798 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -27.922 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: 384 Temperature: 1.150000 Total energy: -298.269891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.269891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.269891 (E_RNA) where: Base-Base interactions energy: -206.119 where: short stacking energy: -85.735 Base-Backbone interact. energy: -1.402 local terms energy: -90.749255 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -22.303 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -265.474976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.474976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.474976 (E_RNA) where: Base-Base interactions energy: -176.864 where: short stacking energy: -77.597 Base-Backbone interact. energy: -0.151 local terms energy: -88.460311 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -13.694 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: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -129.404162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.404162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.404162 (E_RNA) where: Base-Base interactions energy: -52.140 where: short stacking energy: -48.756 Base-Backbone interact. energy: -0.060 local terms energy: -77.204466 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -5.477 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -117.009881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.009881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.009881 (E_RNA) where: Base-Base interactions energy: -59.891 where: short stacking energy: -38.301 Base-Backbone interact. energy: -0.275 local terms energy: -56.843848 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -2.094 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: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -107.288387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.288387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.288387 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -30.763 Base-Backbone interact. energy: -0.294 local terms energy: -65.748353 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: 0.818 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -351.377199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.377199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.377199 (E_RNA) where: Base-Base interactions energy: -234.870 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.001 local terms energy: -116.505771 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -31.612 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: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -335.397998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.397998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.397998 (E_RNA) where: Base-Base interactions energy: -224.816 where: short stacking energy: -106.054 Base-Backbone interact. energy: -0.181 local terms energy: -110.401132 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -30.198 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: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -311.897967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.897967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.897967 (E_RNA) where: Base-Base interactions energy: -213.333 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.108 local terms energy: -98.456861 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -23.157 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: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -327.065324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.065324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.065324 (E_RNA) where: Base-Base interactions energy: -223.567 where: short stacking energy: -100.133 Base-Backbone interact. energy: -0.470 local terms energy: -103.028013 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -25.118 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: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -286.070560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.070560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.070560 (E_RNA) where: Base-Base interactions energy: -194.912 where: short stacking energy: -98.018 Base-Backbone interact. energy: -0.020 local terms energy: -91.138452 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -25.302 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: 385 Temperature: 1.150000 Total energy: -260.640017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.640017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.640017 (E_RNA) where: Base-Base interactions energy: -173.865 where: short stacking energy: -83.504 Base-Backbone interact. energy: 1.789 local terms energy: -88.564138 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -17.006 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: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -273.032809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.032809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.032809 (E_RNA) where: Base-Base interactions energy: -176.254 where: short stacking energy: -80.968 Base-Backbone interact. energy: -0.658 local terms energy: -96.120763 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -20.569 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -117.595206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.595206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.595206 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -48.715 Base-Backbone interact. energy: 2.067 local terms energy: -64.742478 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -3.830 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -115.989659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.989659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.989659 (E_RNA) where: Base-Base interactions energy: -53.808 where: short stacking energy: -45.186 Base-Backbone interact. energy: -1.055 local terms energy: -61.126231 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -0.966 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -120.228518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.228518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.228518 (E_RNA) where: Base-Base interactions energy: -51.504 where: short stacking energy: -51.504 Base-Backbone interact. energy: -1.855 local terms energy: -66.869377 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -8.009 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -348.628399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.628399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.628399 (E_RNA) where: Base-Base interactions energy: -230.596 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.145 local terms energy: -117.887821 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -29.471 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: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -332.574853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.574853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.574853 (E_RNA) where: Base-Base interactions energy: -226.367 where: short stacking energy: -96.909 Base-Backbone interact. energy: -0.277 local terms energy: -105.930017 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -28.042 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -312.147438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.147438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.147438 (E_RNA) where: Base-Base interactions energy: -210.301 where: short stacking energy: -94.009 Base-Backbone interact. energy: -0.932 local terms energy: -100.914282 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -23.851 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -314.810290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.810290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.810290 (E_RNA) where: Base-Base interactions energy: -214.680 where: short stacking energy: -98.714 Base-Backbone interact. energy: -0.043 local terms energy: -100.087177 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -23.835 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: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -289.751883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.751883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.751883 (E_RNA) where: Base-Base interactions energy: -177.354 where: short stacking energy: -93.729 Base-Backbone interact. energy: -0.072 local terms energy: -112.325917 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -29.051 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -286.998528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.998528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.998528 (E_RNA) where: Base-Base interactions energy: -185.583 where: short stacking energy: -88.044 Base-Backbone interact. energy: -0.006 local terms energy: -101.409740 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -27.640 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: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -265.051336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.051336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.051336 (E_RNA) where: Base-Base interactions energy: -161.836 where: short stacking energy: -81.634 Base-Backbone interact. energy: 0.534 local terms energy: -103.750149 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -21.999 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -116.006708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.006708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.006708 (E_RNA) where: Base-Base interactions energy: -48.141 where: short stacking energy: -31.567 Base-Backbone interact. energy: -0.136 local terms energy: -67.729835 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: 0.431 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: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -110.866342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.866342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.866342 (E_RNA) where: Base-Base interactions energy: -37.767 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.419 local terms energy: -72.679695 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: 2.206 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: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -119.253174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.253174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.253174 (E_RNA) where: Base-Base interactions energy: -49.264 where: short stacking energy: -47.098 Base-Backbone interact. energy: -0.204 local terms energy: -69.785901 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -3.124 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -348.089982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.089982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.089982 (E_RNA) where: Base-Base interactions energy: -235.605 where: short stacking energy: -107.800 Base-Backbone interact. energy: -0.243 local terms energy: -112.242134 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -32.238 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -336.202030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.202030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.202030 (E_RNA) where: Base-Base interactions energy: -231.940 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.080 local terms energy: -104.182290 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -31.313 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -320.172309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.172309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.172309 (E_RNA) where: Base-Base interactions energy: -211.257 where: short stacking energy: -92.288 Base-Backbone interact. energy: -1.652 local terms energy: -107.263358 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -29.177 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: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -286.372471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.372471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.372471 (E_RNA) where: Base-Base interactions energy: -192.689 where: short stacking energy: -77.203 Base-Backbone interact. energy: -0.746 local terms energy: -92.938054 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -16.566 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -291.221310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.221310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.221310 (E_RNA) where: Base-Base interactions energy: -198.593 where: short stacking energy: -95.865 Base-Backbone interact. energy: -0.024 local terms energy: -92.604187 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -24.874 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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -282.399790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.399790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.399790 (E_RNA) where: Base-Base interactions energy: -188.397 where: short stacking energy: -82.466 Base-Backbone interact. energy: -0.807 local terms energy: -93.196339 where: bonds (distance) C4'-P energy: -8.901 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -23.677 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -275.730731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.730731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.730731 (E_RNA) where: Base-Base interactions energy: -184.279 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.647 local terms energy: -90.804550 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -22.146 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: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -121.963826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.963826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.963826 (E_RNA) where: Base-Base interactions energy: -51.998 where: short stacking energy: -47.273 Base-Backbone interact. energy: -0.512 local terms energy: -69.453746 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -6.686 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -107.598698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.598698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.598698 (E_RNA) where: Base-Base interactions energy: -42.212 where: short stacking energy: -33.902 Base-Backbone interact. energy: -0.235 local terms energy: -65.151372 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -0.813 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: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -101.102920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.102920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.102920 (E_RNA) where: Base-Base interactions energy: -54.224 where: short stacking energy: -42.935 Base-Backbone interact. energy: -0.241 local terms energy: -46.637567 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: 3.946 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: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -339.587337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.587337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.587337 (E_RNA) where: Base-Base interactions energy: -217.358 where: short stacking energy: -99.170 Base-Backbone interact. energy: -1.106 local terms energy: -121.123338 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -34.498 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -348.570597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.570597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.570597 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.068 local terms energy: -107.889753 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -32.079 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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -310.803447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.803447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.803447 (E_RNA) where: Base-Base interactions energy: -203.585 where: short stacking energy: -97.850 Base-Backbone interact. energy: -0.607 local terms energy: -106.612083 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -28.867 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -294.830902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.830902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.830902 (E_RNA) where: Base-Base interactions energy: -197.449 where: short stacking energy: -79.374 Base-Backbone interact. energy: -0.396 local terms energy: -96.985804 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -19.574 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: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -284.483138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.483138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.483138 (E_RNA) where: Base-Base interactions energy: -190.038 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.010 local terms energy: -94.434685 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -21.321 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -256.053748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.053748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.053748 (E_RNA) where: Base-Base interactions energy: -175.501 where: short stacking energy: -73.644 Base-Backbone interact. energy: -0.311 local terms energy: -80.241716 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -13.786 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -263.027709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.027709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.027709 (E_RNA) where: Base-Base interactions energy: -180.810 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.135 local terms energy: -82.082780 where: bonds (distance) C4'-P energy: -9.243 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -19.430 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: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -125.282838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.282838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.282838 (E_RNA) where: Base-Base interactions energy: -50.345 where: short stacking energy: -42.204 Base-Backbone interact. energy: -0.928 local terms energy: -74.010211 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -6.781 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -125.041109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.041109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.041109 (E_RNA) where: Base-Base interactions energy: -51.527 where: short stacking energy: -35.812 Base-Backbone interact. energy: 0.125 local terms energy: -73.639509 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -4.506 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -108.496075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.496075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.496075 (E_RNA) where: Base-Base interactions energy: -45.129 where: short stacking energy: -38.162 Base-Backbone interact. energy: -0.437 local terms energy: -62.929719 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -2.465 tors. eta vs tors. theta energy: -5.132 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: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -345.385884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.385884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.385884 (E_RNA) where: Base-Base interactions energy: -240.226 where: short stacking energy: -105.482 Base-Backbone interact. energy: -0.108 local terms energy: -105.051521 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -29.179 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: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -343.027743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.027743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.027743 (E_RNA) where: Base-Base interactions energy: -227.430 where: short stacking energy: -96.147 Base-Backbone interact. energy: 0.124 local terms energy: -115.721862 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -29.687 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: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -301.373351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.373351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.373351 (E_RNA) where: Base-Base interactions energy: -202.578 where: short stacking energy: -91.630 Base-Backbone interact. energy: -0.014 local terms energy: -98.781322 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -24.624 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: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -296.190368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.190368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.190368 (E_RNA) where: Base-Base interactions energy: -199.811 where: short stacking energy: -95.072 Base-Backbone interact. energy: -0.134 local terms energy: -96.245444 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -24.395 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: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -266.705233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.705233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.705233 (E_RNA) where: Base-Base interactions energy: -178.155 where: short stacking energy: -83.066 Base-Backbone interact. energy: -0.076 local terms energy: -88.474545 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -24.138 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -256.019204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.019204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.019204 (E_RNA) where: Base-Base interactions energy: -168.125 where: short stacking energy: -83.373 Base-Backbone interact. energy: -0.067 local terms energy: -87.826278 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -21.884 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: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -269.942869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.942869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.942869 (E_RNA) where: Base-Base interactions energy: -186.744 where: short stacking energy: -78.788 Base-Backbone interact. energy: -0.425 local terms energy: -82.773971 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -9.688 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -20.284 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: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -112.923498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.923498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.923498 (E_RNA) where: Base-Base interactions energy: -45.165 where: short stacking energy: -40.925 Base-Backbone interact. energy: -0.184 local terms energy: -67.575054 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -7.217 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -117.789069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.789069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.789069 (E_RNA) where: Base-Base interactions energy: -54.361 where: short stacking energy: -37.511 Base-Backbone interact. energy: -0.510 local terms energy: -62.918451 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -2.080 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: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -104.273350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.273350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.273350 (E_RNA) where: Base-Base interactions energy: -30.067 where: short stacking energy: -28.939 Base-Backbone interact. energy: -0.105 local terms energy: -74.100941 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -5.907 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -348.782801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.782801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.782801 (E_RNA) where: Base-Base interactions energy: -228.881 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.642 local terms energy: -119.260261 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -35.744 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: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -341.550203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.550203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.550203 (E_RNA) where: Base-Base interactions energy: -230.591 where: short stacking energy: -98.482 Base-Backbone interact. energy: -0.053 local terms energy: -110.906307 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -29.403 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: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -305.303782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.303782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.303782 (E_RNA) where: Base-Base interactions energy: -203.150 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.617 local terms energy: -101.536627 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -27.409 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -289.686752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.686752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.686752 (E_RNA) where: Base-Base interactions energy: -201.174 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.135 local terms energy: -88.378455 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -18.257 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -277.697603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.697603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.697603 (E_RNA) where: Base-Base interactions energy: -176.673 where: short stacking energy: -78.878 Base-Backbone interact. energy: -0.411 local terms energy: -100.613790 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -21.103 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -269.778021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.778021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.778021 (E_RNA) where: Base-Base interactions energy: -185.090 where: short stacking energy: -81.911 Base-Backbone interact. energy: -0.357 local terms energy: -84.331498 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -17.538 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -286.055289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.055289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.055289 (E_RNA) where: Base-Base interactions energy: -190.615 where: short stacking energy: -74.635 Base-Backbone interact. energy: 0.348 local terms energy: -95.787824 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -21.814 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -130.094900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.094900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.094900 (E_RNA) where: Base-Base interactions energy: -65.063 where: short stacking energy: -52.036 Base-Backbone interact. energy: -0.360 local terms energy: -64.671939 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -7.754 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -122.319993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.319993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.319993 (E_RNA) where: Base-Base interactions energy: -53.782 where: short stacking energy: -42.881 Base-Backbone interact. energy: 0.581 local terms energy: -69.118316 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -5.261 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -106.610526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.610526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.610526 (E_RNA) where: Base-Base interactions energy: -39.148 where: short stacking energy: -39.148 Base-Backbone interact. energy: -0.369 local terms energy: -67.093873 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -3.626 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: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -357.953273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.953273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.953273 (E_RNA) where: Base-Base interactions energy: -240.229 where: short stacking energy: -107.336 Base-Backbone interact. energy: -0.330 local terms energy: -117.395042 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -31.699 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: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -343.645359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.645359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.645359 (E_RNA) where: Base-Base interactions energy: -235.810 where: short stacking energy: -98.726 Base-Backbone interact. energy: -0.342 local terms energy: -107.493334 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -29.712 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -307.693108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.693108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.693108 (E_RNA) where: Base-Base interactions energy: -202.483 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.710 local terms energy: -104.500107 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -25.540 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -282.925164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.925164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.925164 (E_RNA) where: Base-Base interactions energy: -188.168 where: short stacking energy: -92.821 Base-Backbone interact. energy: -0.089 local terms energy: -94.667887 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -20.571 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: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -277.122614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.122614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.122614 (E_RNA) where: Base-Base interactions energy: -191.705 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.257 local terms energy: -85.160994 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -21.798 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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -287.234481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.234481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.234481 (E_RNA) where: Base-Base interactions energy: -193.452 where: short stacking energy: -83.839 Base-Backbone interact. energy: -0.831 local terms energy: -92.951452 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -18.821 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -263.802088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.802088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.802088 (E_RNA) where: Base-Base interactions energy: -181.264 where: short stacking energy: -77.422 Base-Backbone interact. energy: -1.033 local terms energy: -81.505202 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -19.852 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -114.986317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.986317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.986317 (E_RNA) where: Base-Base interactions energy: -60.046 where: short stacking energy: -31.407 Base-Backbone interact. energy: -0.389 local terms energy: -54.551960 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: 3.637 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -106.783423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.783423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.783423 (E_RNA) where: Base-Base interactions energy: -39.658 where: short stacking energy: -39.658 Base-Backbone interact. energy: 0.642 local terms energy: -67.767243 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -2.439 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -151.630278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.630278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.630278 (E_RNA) where: Base-Base interactions energy: -84.181 where: short stacking energy: -47.972 Base-Backbone interact. energy: -0.426 local terms energy: -67.023629 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -7.163 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: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -346.750580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.750580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.750580 (E_RNA) where: Base-Base interactions energy: -232.222 where: short stacking energy: -102.395 Base-Backbone interact. energy: -0.002 local terms energy: -114.526774 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -32.432 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -321.753734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.753734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.753734 (E_RNA) where: Base-Base interactions energy: -218.686 where: short stacking energy: -95.999 Base-Backbone interact. energy: -1.308 local terms energy: -101.759750 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -25.480 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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -299.043304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.043304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.043304 (E_RNA) where: Base-Base interactions energy: -192.402 where: short stacking energy: -92.785 Base-Backbone interact. energy: -0.176 local terms energy: -106.465444 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -26.752 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -278.845637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.845637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.845637 (E_RNA) where: Base-Base interactions energy: -180.872 where: short stacking energy: -80.596 Base-Backbone interact. energy: -0.009 local terms energy: -97.964226 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -18.894 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: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -295.936991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.936991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.936991 (E_RNA) where: Base-Base interactions energy: -207.681 where: short stacking energy: -89.269 Base-Backbone interact. energy: -0.461 local terms energy: -87.794656 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -22.003 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -270.555622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.555622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.555622 (E_RNA) where: Base-Base interactions energy: -182.390 where: short stacking energy: -78.848 Base-Backbone interact. energy: -0.303 local terms energy: -87.862699 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -16.856 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -269.948277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.948277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.948277 (E_RNA) where: Base-Base interactions energy: -175.867 where: short stacking energy: -81.628 Base-Backbone interact. energy: 0.617 local terms energy: -94.699088 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -22.247 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -116.914522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.914522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.914522 (E_RNA) where: Base-Base interactions energy: -49.264 where: short stacking energy: -39.651 Base-Backbone interact. energy: -0.362 local terms energy: -67.288661 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: 0.138 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: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -112.393810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.393810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.393810 (E_RNA) where: Base-Base interactions energy: -43.905 where: short stacking energy: -31.419 Base-Backbone interact. energy: -0.284 local terms energy: -68.204707 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -2.534 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -101.114914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.114914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.114914 (E_RNA) where: Base-Base interactions energy: -40.276 where: short stacking energy: -31.942 Base-Backbone interact. energy: -0.303 local terms energy: -60.536619 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -2.472 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: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -355.063217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.063217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.063217 (E_RNA) where: Base-Base interactions energy: -240.944 where: short stacking energy: -100.235 Base-Backbone interact. energy: -0.177 local terms energy: -113.941811 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -29.701 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: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -313.635435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.635435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.635435 (E_RNA) where: Base-Base interactions energy: -207.593 where: short stacking energy: -98.388 Base-Backbone interact. energy: 1.120 local terms energy: -107.163090 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -27.289 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: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -304.426118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.426118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.426118 (E_RNA) where: Base-Base interactions energy: -202.620 where: short stacking energy: -83.464 Base-Backbone interact. energy: -0.236 local terms energy: -101.570857 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -19.673 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -288.649628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.649628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.649628 (E_RNA) where: Base-Base interactions energy: -190.171 where: short stacking energy: -76.210 Base-Backbone interact. energy: -0.134 local terms energy: -98.343975 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -23.605 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -283.937977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.937977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.937977 (E_RNA) where: Base-Base interactions energy: -195.090 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.035 local terms energy: -88.812877 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -24.364 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -288.965636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.965636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.965636 (E_RNA) where: Base-Base interactions energy: -188.749 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.729 local terms energy: -99.487678 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -21.704 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: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -281.990046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.990046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.990046 (E_RNA) where: Base-Base interactions energy: -192.883 where: short stacking energy: -87.605 Base-Backbone interact. energy: -0.056 local terms energy: -89.051249 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -22.176 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -118.835982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.835982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.835982 (E_RNA) where: Base-Base interactions energy: -43.514 where: short stacking energy: -43.514 Base-Backbone interact. energy: -0.186 local terms energy: -75.136057 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -4.123 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -102.687541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.687541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.687541 (E_RNA) where: Base-Base interactions energy: -40.017 where: short stacking energy: -33.104 Base-Backbone interact. energy: 0.893 local terms energy: -63.563361 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -6.533 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -110.718754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.718754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.718754 (E_RNA) where: Base-Base interactions energy: -36.863 where: short stacking energy: -29.665 Base-Backbone interact. energy: -0.174 local terms energy: -73.681525 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -5.065 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -343.367062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.367062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.367062 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -91.215 Base-Backbone interact. energy: -0.599 local terms energy: -117.170295 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -32.825 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: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -317.398261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.398261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.398261 (E_RNA) where: Base-Base interactions energy: -214.832 where: short stacking energy: -96.603 Base-Backbone interact. energy: -1.818 local terms energy: -100.747648 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -28.414 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -308.745247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.745247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.745247 (E_RNA) where: Base-Base interactions energy: -199.983 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.467 local terms energy: -108.295044 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -25.399 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -257.925962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.925962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.925962 (E_RNA) where: Base-Base interactions energy: -166.543 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.244 local terms energy: -91.138547 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -17.643 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -277.835712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.835712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.835712 (E_RNA) where: Base-Base interactions energy: -186.504 where: short stacking energy: -88.313 Base-Backbone interact. energy: -0.745 local terms energy: -90.587034 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -23.373 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: 394 Temperature: 1.150000 Total energy: -270.341144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.341144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.341144 (E_RNA) where: Base-Base interactions energy: -174.710 where: short stacking energy: -80.842 Base-Backbone interact. energy: 1.503 local terms energy: -97.134711 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -19.580 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -244.779894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.779894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.779894 (E_RNA) where: Base-Base interactions energy: -163.639 where: short stacking energy: -67.851 Base-Backbone interact. energy: -1.210 local terms energy: -79.931092 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -16.802 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -124.006922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.006922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.006922 (E_RNA) where: Base-Base interactions energy: -48.333 where: short stacking energy: -48.840 Base-Backbone interact. energy: -0.224 local terms energy: -75.450424 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -15.149 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: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -104.049507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.049507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.049507 (E_RNA) where: Base-Base interactions energy: -38.463 where: short stacking energy: -25.868 Base-Backbone interact. energy: -0.921 local terms energy: -64.665778 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: 1.182 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: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -99.574846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.574846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.574846 (E_RNA) where: Base-Base interactions energy: -41.870 where: short stacking energy: -28.062 Base-Backbone interact. energy: 0.478 local terms energy: -58.183527 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -6.263 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: 0.405 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -348.062184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.062184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.062184 (E_RNA) where: Base-Base interactions energy: -235.911 where: short stacking energy: -109.003 Base-Backbone interact. energy: -0.326 local terms energy: -111.825768 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -34.580 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -324.121287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.121287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.121287 (E_RNA) where: Base-Base interactions energy: -213.515 where: short stacking energy: -93.421 Base-Backbone interact. energy: -0.297 local terms energy: -110.309608 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -25.052 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -309.000512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.000512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.000512 (E_RNA) where: Base-Base interactions energy: -215.562 where: short stacking energy: -94.243 Base-Backbone interact. energy: -0.234 local terms energy: -93.205189 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -27.126 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: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -276.564233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.564233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.564233 (E_RNA) where: Base-Base interactions energy: -174.267 where: short stacking energy: -84.763 Base-Backbone interact. energy: -0.406 local terms energy: -101.890828 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -21.842 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -287.899405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.899405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.899405 (E_RNA) where: Base-Base interactions energy: -180.432 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.029 local terms energy: -107.438963 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -27.235 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: 395 Temperature: 1.150000 Total energy: -275.468217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.468217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.468217 (E_RNA) where: Base-Base interactions energy: -183.500 where: short stacking energy: -87.906 Base-Backbone interact. energy: -0.045 local terms energy: -91.923213 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -22.666 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -276.752530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.752530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.752530 (E_RNA) where: Base-Base interactions energy: -186.827 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.134 local terms energy: -89.791772 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -23.782 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -126.394983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.394983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.394983 (E_RNA) where: Base-Base interactions energy: -60.443 where: short stacking energy: -44.256 Base-Backbone interact. energy: -0.293 local terms energy: -65.658624 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -6.996 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: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -110.357504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.357504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.357504 (E_RNA) where: Base-Base interactions energy: -50.262 where: short stacking energy: -50.262 Base-Backbone interact. energy: -0.149 local terms energy: -59.946731 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -4.783 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: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -104.687504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.687504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.687504 (E_RNA) where: Base-Base interactions energy: -36.069 where: short stacking energy: -36.069 Base-Backbone interact. energy: -0.067 local terms energy: -68.551193 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -4.646 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: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -340.080911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.080911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.080911 (E_RNA) where: Base-Base interactions energy: -242.726 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.735 local terms energy: -96.620057 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -32.181 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: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -348.660526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.660526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.660526 (E_RNA) where: Base-Base interactions energy: -235.467 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.621 local terms energy: -112.572371 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -34.047 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -283.834443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.834443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.834443 (E_RNA) where: Base-Base interactions energy: -191.215 where: short stacking energy: -78.097 Base-Backbone interact. energy: -0.167 local terms energy: -92.452556 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -22.990 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: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -286.590776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.590776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.590776 (E_RNA) where: Base-Base interactions energy: -186.824 where: short stacking energy: -91.938 Base-Backbone interact. energy: -0.066 local terms energy: -99.701214 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -26.235 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -274.672024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.672024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.672024 (E_RNA) where: Base-Base interactions energy: -178.518 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.192 local terms energy: -95.962678 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -20.009 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -277.950556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.950556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.950556 (E_RNA) where: Base-Base interactions energy: -193.699 where: short stacking energy: -75.714 Base-Backbone interact. energy: -0.272 local terms energy: -83.979001 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -16.548 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: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -256.947559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.947559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.947559 (E_RNA) where: Base-Base interactions energy: -176.715 where: short stacking energy: -79.543 Base-Backbone interact. energy: -1.038 local terms energy: -79.194752 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -22.160 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -123.496073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.496073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.496073 (E_RNA) where: Base-Base interactions energy: -45.402 where: short stacking energy: -38.998 Base-Backbone interact. energy: 1.604 local terms energy: -79.698381 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -3.843 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: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -118.553355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.553355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.553355 (E_RNA) where: Base-Base interactions energy: -38.382 where: short stacking energy: -34.614 Base-Backbone interact. energy: -1.006 local terms energy: -79.165069 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -2.158 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -111.697908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.697908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.697908 (E_RNA) where: Base-Base interactions energy: -44.901 where: short stacking energy: -34.320 Base-Backbone interact. energy: -0.758 local terms energy: -66.039409 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: 0.999 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: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -350.078373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.078373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.078373 (E_RNA) where: Base-Base interactions energy: -243.686 where: short stacking energy: -97.447 Base-Backbone interact. energy: -0.670 local terms energy: -105.721961 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -29.180 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: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -348.169374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.169374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.169374 (E_RNA) where: Base-Base interactions energy: -240.351 where: short stacking energy: -100.001 Base-Backbone interact. energy: -0.052 local terms energy: -107.766408 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -27.909 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -294.368588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.368588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.368588 (E_RNA) where: Base-Base interactions energy: -204.564 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.049 local terms energy: -89.755350 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -22.281 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: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -306.193544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.193544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.193544 (E_RNA) where: Base-Base interactions energy: -211.270 where: short stacking energy: -91.380 Base-Backbone interact. energy: -0.252 local terms energy: -94.671349 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -22.384 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -269.430108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.430108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.430108 (E_RNA) where: Base-Base interactions energy: -182.791 where: short stacking energy: -83.310 Base-Backbone interact. energy: -0.156 local terms energy: -86.483084 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -22.223 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -279.063302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.063302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.063302 (E_RNA) where: Base-Base interactions energy: -190.420 where: short stacking energy: -87.223 Base-Backbone interact. energy: -0.590 local terms energy: -88.053120 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -21.842 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: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -253.398401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.398401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.398401 (E_RNA) where: Base-Base interactions energy: -158.195 where: short stacking energy: -69.330 Base-Backbone interact. energy: -0.341 local terms energy: -94.862457 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -20.992 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -127.575816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.575816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.575816 (E_RNA) where: Base-Base interactions energy: -60.034 where: short stacking energy: -49.167 Base-Backbone interact. energy: 0.698 local terms energy: -68.239541 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -7.231 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -113.651923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.651923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.651923 (E_RNA) where: Base-Base interactions energy: -44.362 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.863 local terms energy: -68.426510 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -4.111 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -111.512636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.512636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.512636 (E_RNA) where: Base-Base interactions energy: -39.593 where: short stacking energy: -34.535 Base-Backbone interact. energy: -1.001 local terms energy: -70.918040 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -3.968 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: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -354.658999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.658999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658999 (E_RNA) where: Base-Base interactions energy: -244.442 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.080 local terms energy: -110.136799 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -30.326 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -342.838631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.838631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.838631 (E_RNA) where: Base-Base interactions energy: -231.020 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.173 local terms energy: -111.645091 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -32.284 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -301.977980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.977980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.977980 (E_RNA) where: Base-Base interactions energy: -197.208 where: short stacking energy: -105.075 Base-Backbone interact. energy: 0.575 local terms energy: -105.344623 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -29.053 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: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -299.786162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.786162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.786162 (E_RNA) where: Base-Base interactions energy: -198.020 where: short stacking energy: -87.261 Base-Backbone interact. energy: -0.194 local terms energy: -101.572764 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -21.498 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: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -281.053753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.053753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.053753 (E_RNA) where: Base-Base interactions energy: -195.651 where: short stacking energy: -84.271 Base-Backbone interact. energy: -0.287 local terms energy: -85.115973 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -23.389 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: 398 Temperature: 1.150000 Total energy: -278.415198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.415198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.415198 (E_RNA) where: Base-Base interactions energy: -182.025 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.740 local terms energy: -95.649663 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -20.645 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -270.399682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.399682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.399682 (E_RNA) where: Base-Base interactions energy: -176.582 where: short stacking energy: -73.548 Base-Backbone interact. energy: -0.298 local terms energy: -93.519459 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -21.287 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -132.437643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.437643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.437643 (E_RNA) where: Base-Base interactions energy: -53.744 where: short stacking energy: -53.744 Base-Backbone interact. energy: -0.888 local terms energy: -77.805970 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -9.507 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -115.395500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.395500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.395500 (E_RNA) where: Base-Base interactions energy: -43.296 where: short stacking energy: -42.710 Base-Backbone interact. energy: -0.108 local terms energy: -71.991949 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -6.209 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: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -112.980250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.980250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.980250 (E_RNA) where: Base-Base interactions energy: -44.727 where: short stacking energy: -40.875 Base-Backbone interact. energy: -0.151 local terms energy: -68.102008 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -7.410 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -346.733416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.733416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.733416 (E_RNA) where: Base-Base interactions energy: -236.799 where: short stacking energy: -106.693 Base-Backbone interact. energy: -0.021 local terms energy: -109.913147 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -28.546 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -334.194732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.194732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.194732 (E_RNA) where: Base-Base interactions energy: -229.130 where: short stacking energy: -96.043 Base-Backbone interact. energy: 0.560 local terms energy: -105.624761 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -28.680 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: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -304.631647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.631647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.631647 (E_RNA) where: Base-Base interactions energy: -209.117 where: short stacking energy: -105.172 Base-Backbone interact. energy: -0.005 local terms energy: -95.509708 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -27.851 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -279.126075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.126075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.126075 (E_RNA) where: Base-Base interactions energy: -183.680 where: short stacking energy: -80.742 Base-Backbone interact. energy: -0.104 local terms energy: -95.342764 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -22.289 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: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -292.634515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.634515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.634515 (E_RNA) where: Base-Base interactions energy: -190.125 where: short stacking energy: -94.570 Base-Backbone interact. energy: -0.446 local terms energy: -102.064081 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -29.134 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: 399 Temperature: 1.150000 Total energy: -259.871948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.871948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.871948 (E_RNA) where: Base-Base interactions energy: -166.578 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.302 local terms energy: -92.992321 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -18.414 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -268.751436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.751436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.751436 (E_RNA) where: Base-Base interactions energy: -177.148 where: short stacking energy: -86.195 Base-Backbone interact. energy: -0.265 local terms energy: -91.337830 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -20.065 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -115.167192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.167192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.167192 (E_RNA) where: Base-Base interactions energy: -46.275 where: short stacking energy: -46.275 Base-Backbone interact. energy: 0.306 local terms energy: -69.197798 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -6.549 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: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -123.093038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.093038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.093038 (E_RNA) where: Base-Base interactions energy: -48.516 where: short stacking energy: -43.495 Base-Backbone interact. energy: -0.241 local terms energy: -74.335572 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -8.873 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: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -108.602629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.602629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.602629 (E_RNA) where: Base-Base interactions energy: -48.015 where: short stacking energy: -42.066 Base-Backbone interact. energy: -0.268 local terms energy: -60.319461 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -4.398 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -342.013106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.013106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.013106 (E_RNA) where: Base-Base interactions energy: -230.489 where: short stacking energy: -112.593 Base-Backbone interact. energy: -0.139 local terms energy: -111.384932 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -33.547 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -340.081880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.081880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.081880 (E_RNA) where: Base-Base interactions energy: -226.021 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.514 local terms energy: -113.546715 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -31.113 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -309.709893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.709893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.709893 (E_RNA) where: Base-Base interactions energy: -208.397 where: short stacking energy: -104.320 Base-Backbone interact. energy: -0.078 local terms energy: -101.234239 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -29.613 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: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -290.846628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.846628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.846628 (E_RNA) where: Base-Base interactions energy: -186.905 where: short stacking energy: -79.802 Base-Backbone interact. energy: -0.468 local terms energy: -103.473871 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -21.592 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: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -273.802567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.802567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.802567 (E_RNA) where: Base-Base interactions energy: -177.475 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.004 local terms energy: -96.322875 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -18.450 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: 400 Temperature: 1.150000 Total energy: -252.305501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.305501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.305501 (E_RNA) where: Base-Base interactions energy: -172.067 where: short stacking energy: -71.093 Base-Backbone interact. energy: -0.305 local terms energy: -79.933429 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -15.885 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: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -258.687117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.687117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.687117 (E_RNA) where: Base-Base interactions energy: -171.570 where: short stacking energy: -79.893 Base-Backbone interact. energy: 0.052 local terms energy: -87.169908 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -22.457 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -114.354320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.354320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.354320 (E_RNA) where: Base-Base interactions energy: -48.753 where: short stacking energy: -47.536 Base-Backbone interact. energy: 0.082 local terms energy: -65.683450 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -10.736 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -114.853216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.853216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.853216 (E_RNA) where: Base-Base interactions energy: -46.605 where: short stacking energy: -27.491 Base-Backbone interact. energy: -0.105 local terms energy: -68.143505 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -0.079 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -110.839458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.839458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.839458 (E_RNA) where: Base-Base interactions energy: -39.462 where: short stacking energy: -39.462 Base-Backbone interact. energy: 1.338 local terms energy: -72.715290 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -7.972 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: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -336.465459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.465459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.465459 (E_RNA) where: Base-Base interactions energy: -220.537 where: short stacking energy: -110.628 Base-Backbone interact. energy: -0.062 local terms energy: -115.866566 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -33.160 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: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -322.117572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.117572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.117572 (E_RNA) where: Base-Base interactions energy: -227.715 where: short stacking energy: -92.590 Base-Backbone interact. energy: -0.124 local terms energy: -94.278031 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -23.871 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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -335.156556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.156556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.156556 (E_RNA) where: Base-Base interactions energy: -220.965 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.185 local terms energy: -114.006031 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -32.560 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: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -308.329107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.329107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.329107 (E_RNA) where: Base-Base interactions energy: -212.505 where: short stacking energy: -94.742 Base-Backbone interact. energy: -0.231 local terms energy: -95.593121 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -26.745 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: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -269.209852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.209852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.209852 (E_RNA) where: Base-Base interactions energy: -172.168 where: short stacking energy: -84.187 Base-Backbone interact. energy: -0.600 local terms energy: -96.442631 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -22.583 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -257.279646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.279646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.279646 (E_RNA) where: Base-Base interactions energy: -174.179 where: short stacking energy: -90.841 Base-Backbone interact. energy: -0.271 local terms energy: -82.830544 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -16.427 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: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -235.849349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.849349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.849349 (E_RNA) where: Base-Base interactions energy: -159.992 where: short stacking energy: -61.000 Base-Backbone interact. energy: 0.048 local terms energy: -75.905069 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -11.093 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -15.191 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -125.431036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.431036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.431036 (E_RNA) where: Base-Base interactions energy: -63.322 where: short stacking energy: -39.439 Base-Backbone interact. energy: -0.362 local terms energy: -61.746815 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -2.021 tors. eta vs tors. theta energy: -5.205 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: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -113.505915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.505915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.505915 (E_RNA) where: Base-Base interactions energy: -47.045 where: short stacking energy: -32.610 Base-Backbone interact. energy: -0.528 local terms energy: -65.932615 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: 1.831 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -93.017049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.017049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.017049 (E_RNA) where: Base-Base interactions energy: -38.057 where: short stacking energy: -33.517 Base-Backbone interact. energy: 0.783 local terms energy: -55.742661 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: 1.401 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: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -325.777396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.777396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.777396 (E_RNA) where: Base-Base interactions energy: -224.850 where: short stacking energy: -94.785 Base-Backbone interact. energy: -0.511 local terms energy: -100.416905 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -22.623 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: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -324.325729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.325729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.325729 (E_RNA) where: Base-Base interactions energy: -220.111 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.014 local terms energy: -104.200476 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -35.635 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: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -335.382224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.382224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.382224 (E_RNA) where: Base-Base interactions energy: -224.597 where: short stacking energy: -96.735 Base-Backbone interact. energy: -0.074 local terms energy: -110.711708 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -31.754 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: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -312.092678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.092678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.092678 (E_RNA) where: Base-Base interactions energy: -210.272 where: short stacking energy: -94.800 Base-Backbone interact. energy: -0.488 local terms energy: -101.333053 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -26.684 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -256.822453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.822453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.822453 (E_RNA) where: Base-Base interactions energy: -172.804 where: short stacking energy: -72.620 Base-Backbone interact. energy: -0.863 local terms energy: -83.154473 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -12.794 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -282.529166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.529166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.529166 (E_RNA) where: Base-Base interactions energy: -177.984 where: short stacking energy: -78.274 Base-Backbone interact. energy: -0.933 local terms energy: -103.611979 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -24.399 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -258.075697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.075697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.075697 (E_RNA) where: Base-Base interactions energy: -164.715 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.044 local terms energy: -93.316842 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -22.176 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -124.072778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.072778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.072778 (E_RNA) where: Base-Base interactions energy: -53.219 where: short stacking energy: -39.574 Base-Backbone interact. energy: -0.473 local terms energy: -70.380814 where: bonds (distance) C4'-P energy: -8.679 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -5.659 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: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -106.715289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.715289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.715289 (E_RNA) where: Base-Base interactions energy: -47.584 where: short stacking energy: -43.884 Base-Backbone interact. energy: -1.223 local terms energy: -57.908503 where: bonds (distance) C4'-P energy: -7.314 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -5.526 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -110.033836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.033836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.033836 (E_RNA) where: Base-Base interactions energy: -40.630 where: short stacking energy: -40.630 Base-Backbone interact. energy: 1.658 local terms energy: -71.062388 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -6.802 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: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -318.895271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.895271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.895271 (E_RNA) where: Base-Base interactions energy: -212.561 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.253 local terms energy: -106.081155 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -21.623 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: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -323.791244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.791244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.791244 (E_RNA) where: Base-Base interactions energy: -217.090 where: short stacking energy: -101.812 Base-Backbone interact. energy: -0.035 local terms energy: -106.666873 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -27.011 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: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -337.043981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.043981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.043981 (E_RNA) where: Base-Base interactions energy: -225.991 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.003 local terms energy: -111.049615 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -34.901 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: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -291.622032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.622032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.622032 (E_RNA) where: Base-Base interactions energy: -184.396 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.088 local terms energy: -107.137608 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -25.232 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: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -305.413429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.413429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.413429 (E_RNA) where: Base-Base interactions energy: -206.950 where: short stacking energy: -92.905 Base-Backbone interact. energy: -1.115 local terms energy: -97.348758 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -28.058 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -278.072903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.072903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.072903 (E_RNA) where: Base-Base interactions energy: -187.920 where: short stacking energy: -86.290 Base-Backbone interact. energy: 1.289 local terms energy: -91.442384 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -25.043 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -266.551692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.551692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.551692 (E_RNA) where: Base-Base interactions energy: -190.687 where: short stacking energy: -81.415 Base-Backbone interact. energy: -0.419 local terms energy: -75.446024 where: bonds (distance) C4'-P energy: -9.058 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -19.113 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: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -121.283494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.283494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.283494 (E_RNA) where: Base-Base interactions energy: -46.672 where: short stacking energy: -46.672 Base-Backbone interact. energy: -0.007 local terms energy: -74.604321 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -12.586 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -124.876255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.876255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.876255 (E_RNA) where: Base-Base interactions energy: -54.785 where: short stacking energy: -51.893 Base-Backbone interact. energy: -1.691 local terms energy: -68.400418 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -9.960 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -103.602659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.602659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602659 (E_RNA) where: Base-Base interactions energy: -39.277 where: short stacking energy: -39.377 Base-Backbone interact. energy: -0.545 local terms energy: -63.779816 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -5.483 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: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -338.749963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.749963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.749963 (E_RNA) where: Base-Base interactions energy: -220.595 where: short stacking energy: -104.068 Base-Backbone interact. energy: -0.001 local terms energy: -118.153346 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -29.838 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -313.107671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.107671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.107671 (E_RNA) where: Base-Base interactions energy: -208.903 where: short stacking energy: -92.409 Base-Backbone interact. energy: 1.162 local terms energy: -105.366956 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -22.345 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -339.108653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.108653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.108653 (E_RNA) where: Base-Base interactions energy: -229.214 where: short stacking energy: -104.554 Base-Backbone interact. energy: -0.001 local terms energy: -109.893764 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -31.218 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: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -298.411943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.411943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.411943 (E_RNA) where: Base-Base interactions energy: -207.862 where: short stacking energy: -80.106 Base-Backbone interact. energy: -0.626 local terms energy: -89.923772 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -15.188 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -305.170226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.170226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.170226 (E_RNA) where: Base-Base interactions energy: -206.403 where: short stacking energy: -89.671 Base-Backbone interact. energy: -0.286 local terms energy: -98.481104 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -25.659 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -287.256535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.256535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.256535 (E_RNA) where: Base-Base interactions energy: -204.547 where: short stacking energy: -80.184 Base-Backbone interact. energy: -1.515 local terms energy: -81.194935 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -18.390 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -271.162857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.162857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.162857 (E_RNA) where: Base-Base interactions energy: -182.607 where: short stacking energy: -83.172 Base-Backbone interact. energy: -0.876 local terms energy: -87.679297 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -23.073 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: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -126.040120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.040120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.040120 (E_RNA) where: Base-Base interactions energy: -52.767 where: short stacking energy: -43.190 Base-Backbone interact. energy: -0.162 local terms energy: -73.111073 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -1.627 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: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -115.539666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.539666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.539666 (E_RNA) where: Base-Base interactions energy: -53.546 where: short stacking energy: -44.278 Base-Backbone interact. energy: 0.265 local terms energy: -62.258882 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -5.066 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -101.146734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.146734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.146734 (E_RNA) where: Base-Base interactions energy: -43.901 where: short stacking energy: -40.475 Base-Backbone interact. energy: 0.013 local terms energy: -57.258982 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -1.022 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: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -336.294143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.294143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.294143 (E_RNA) where: Base-Base interactions energy: -219.380 where: short stacking energy: -104.558 Base-Backbone interact. energy: -0.790 local terms energy: -116.124199 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -32.991 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: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -336.830863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.830863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.830863 (E_RNA) where: Base-Base interactions energy: -225.270 where: short stacking energy: -102.391 Base-Backbone interact. energy: -0.030 local terms energy: -111.530351 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -31.908 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: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -315.013415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.013415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.013415 (E_RNA) where: Base-Base interactions energy: -214.035 where: short stacking energy: -87.935 Base-Backbone interact. energy: -0.367 local terms energy: -100.611699 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -24.313 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: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -310.290894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.290894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.290894 (E_RNA) where: Base-Base interactions energy: -214.591 where: short stacking energy: -96.352 Base-Backbone interact. energy: -0.120 local terms energy: -95.579797 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -23.745 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -277.389304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.389304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.389304 (E_RNA) where: Base-Base interactions energy: -178.781 where: short stacking energy: -87.320 Base-Backbone interact. energy: -0.358 local terms energy: -98.251119 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -27.615 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: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -279.726796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.726796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.726796 (E_RNA) where: Base-Base interactions energy: -196.519 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.263 local terms energy: -82.944888 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -16.255 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: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -255.731286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.731286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.731286 (E_RNA) where: Base-Base interactions energy: -177.772 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.135 local terms energy: -77.825073 where: bonds (distance) C4'-P energy: -8.979 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -18.505 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -126.823520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.823520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.823520 (E_RNA) where: Base-Base interactions energy: -62.443 where: short stacking energy: -41.872 Base-Backbone interact. energy: -0.141 local terms energy: -64.239937 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -3.654 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: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -117.973113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.973113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.973113 (E_RNA) where: Base-Base interactions energy: -57.435 where: short stacking energy: -41.770 Base-Backbone interact. energy: 0.505 local terms energy: -61.042656 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -8.913 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -3.381 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -100.400018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.400018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.400018 (E_RNA) where: Base-Base interactions energy: -42.726 where: short stacking energy: -30.498 Base-Backbone interact. energy: -0.853 local terms energy: -56.820983 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: 2.783 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -341.153121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.153121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.153121 (E_RNA) where: Base-Base interactions energy: -225.813 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.129 local terms energy: -115.211385 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -30.214 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -330.512726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.512726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.512726 (E_RNA) where: Base-Base interactions energy: -227.114 where: short stacking energy: -99.278 Base-Backbone interact. energy: -0.037 local terms energy: -103.362070 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -29.969 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -323.473591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.473591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.473591 (E_RNA) where: Base-Base interactions energy: -227.919 where: short stacking energy: -93.335 Base-Backbone interact. energy: -0.080 local terms energy: -95.474500 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -22.745 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -305.512357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.512357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.512357 (E_RNA) where: Base-Base interactions energy: -197.899 where: short stacking energy: -93.462 Base-Backbone interact. energy: -0.001 local terms energy: -107.612245 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -29.225 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -276.773906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.773906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.773906 (E_RNA) where: Base-Base interactions energy: -189.333 where: short stacking energy: -87.278 Base-Backbone interact. energy: -0.150 local terms energy: -87.290987 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -23.440 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: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -297.837679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.837679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.837679 (E_RNA) where: Base-Base interactions energy: -192.139 where: short stacking energy: -81.900 Base-Backbone interact. energy: -0.975 local terms energy: -104.724000 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -26.716 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -279.651858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.651858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.651858 (E_RNA) where: Base-Base interactions energy: -195.152 where: short stacking energy: -86.459 Base-Backbone interact. energy: -0.183 local terms energy: -84.316561 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -21.936 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -107.223063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.223063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.223063 (E_RNA) where: Base-Base interactions energy: -37.887 where: short stacking energy: -37.887 Base-Backbone interact. energy: 1.030 local terms energy: -70.365653 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -4.224 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -109.569051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.569051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.569051 (E_RNA) where: Base-Base interactions energy: -49.476 where: short stacking energy: -39.790 Base-Backbone interact. energy: 0.647 local terms energy: -60.739275 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: 1.383 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -103.679081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.679081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.679081 (E_RNA) where: Base-Base interactions energy: -42.355 where: short stacking energy: -40.598 Base-Backbone interact. energy: -0.568 local terms energy: -60.756026 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -1.859 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: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -345.850478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.850478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.850478 (E_RNA) where: Base-Base interactions energy: -225.930 where: short stacking energy: -110.629 Base-Backbone interact. energy: -0.028 local terms energy: -119.892247 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -31.378 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: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -336.848540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.848540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.848540 (E_RNA) where: Base-Base interactions energy: -230.759 where: short stacking energy: -100.338 Base-Backbone interact. energy: -0.068 local terms energy: -106.022373 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -28.903 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -320.722589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.722589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.722589 (E_RNA) where: Base-Base interactions energy: -211.140 where: short stacking energy: -91.654 Base-Backbone interact. energy: -0.061 local terms energy: -109.521573 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -27.498 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: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -300.239056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.239056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.239056 (E_RNA) where: Base-Base interactions energy: -201.031 where: short stacking energy: -102.042 Base-Backbone interact. energy: -0.029 local terms energy: -99.179368 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -27.525 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -304.308053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.308053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.308053 (E_RNA) where: Base-Base interactions energy: -203.535 where: short stacking energy: -88.341 Base-Backbone interact. energy: -0.343 local terms energy: -100.430329 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -27.650 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: 407 Temperature: 1.150000 Total energy: -290.140439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.140439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.140439 (E_RNA) where: Base-Base interactions energy: -195.344 where: short stacking energy: -93.033 Base-Backbone interact. energy: -0.946 local terms energy: -93.850254 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -26.267 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -257.432447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.432447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.432447 (E_RNA) where: Base-Base interactions energy: -170.611 where: short stacking energy: -79.876 Base-Backbone interact. energy: -0.674 local terms energy: -86.147256 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -17.556 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: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -122.288613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.288613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.288613 (E_RNA) where: Base-Base interactions energy: -49.513 where: short stacking energy: -48.389 Base-Backbone interact. energy: -0.076 local terms energy: -72.699455 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -5.229 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: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -114.302362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.302362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.302362 (E_RNA) where: Base-Base interactions energy: -44.262 where: short stacking energy: -42.319 Base-Backbone interact. energy: 0.677 local terms energy: -70.717644 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -7.231 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -108.082179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.082179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.082179 (E_RNA) where: Base-Base interactions energy: -42.532 where: short stacking energy: -38.615 Base-Backbone interact. energy: -0.246 local terms energy: -65.304147 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -11.338 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -8.770 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -342.810253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.810253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.810253 (E_RNA) where: Base-Base interactions energy: -236.908 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.029 local terms energy: -105.873256 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -32.125 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: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -343.415556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.415556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.415556 (E_RNA) where: Base-Base interactions energy: -230.923 where: short stacking energy: -114.768 Base-Backbone interact. energy: -0.020 local terms energy: -112.472827 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -34.842 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -317.522041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.522041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.522041 (E_RNA) where: Base-Base interactions energy: -203.036 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.099 local terms energy: -114.387450 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -28.443 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -314.692744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.692744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.692744 (E_RNA) where: Base-Base interactions energy: -214.370 where: short stacking energy: -107.352 Base-Backbone interact. energy: -0.001 local terms energy: -100.321875 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -29.773 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -277.061024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.061024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.061024 (E_RNA) where: Base-Base interactions energy: -183.569 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.819 local terms energy: -92.672923 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -20.261 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: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -267.218417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.218417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.218417 (E_RNA) where: Base-Base interactions energy: -175.439 where: short stacking energy: -76.012 Base-Backbone interact. energy: -0.260 local terms energy: -91.518783 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -17.580 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -262.778195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.778195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.778195 (E_RNA) where: Base-Base interactions energy: -172.656 where: short stacking energy: -70.921 Base-Backbone interact. energy: -0.172 local terms energy: -89.950348 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -12.712 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: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -135.055748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.055748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.055748 (E_RNA) where: Base-Base interactions energy: -52.653 where: short stacking energy: -52.653 Base-Backbone interact. energy: -0.551 local terms energy: -81.851765 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -11.181 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: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -110.550675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.550675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.550675 (E_RNA) where: Base-Base interactions energy: -39.971 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.349 local terms energy: -70.230216 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -1.760 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: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -108.398081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.398081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.398081 (E_RNA) where: Base-Base interactions energy: -39.393 where: short stacking energy: -38.191 Base-Backbone interact. energy: -0.031 local terms energy: -68.973690 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -5.698 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -336.173543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.173543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.173543 (E_RNA) where: Base-Base interactions energy: -230.312 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.399 local terms energy: -105.462353 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -31.213 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -344.563464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.563464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.563464 (E_RNA) where: Base-Base interactions energy: -229.738 where: short stacking energy: -112.049 Base-Backbone interact. energy: -0.017 local terms energy: -114.808136 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -35.286 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: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -328.218116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.218116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.218116 (E_RNA) where: Base-Base interactions energy: -227.187 where: short stacking energy: -99.452 Base-Backbone interact. energy: -0.120 local terms energy: -100.910705 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -25.041 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: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -312.798670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.798670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.798670 (E_RNA) where: Base-Base interactions energy: -212.404 where: short stacking energy: -90.136 Base-Backbone interact. energy: 0.567 local terms energy: -100.961563 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -28.677 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -295.515443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.515443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.515443 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -94.327 Base-Backbone interact. energy: -0.025 local terms energy: -94.782000 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -21.956 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -263.509336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.509336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.509336 (E_RNA) where: Base-Base interactions energy: -169.645 where: short stacking energy: -71.124 Base-Backbone interact. energy: -0.284 local terms energy: -93.579721 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -17.826 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: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -273.225652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.225652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.225652 (E_RNA) where: Base-Base interactions energy: -171.987 where: short stacking energy: -90.101 Base-Backbone interact. energy: -0.017 local terms energy: -101.221331 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -22.142 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -124.877846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.877846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.877846 (E_RNA) where: Base-Base interactions energy: -65.689 where: short stacking energy: -37.587 Base-Backbone interact. energy: -1.408 local terms energy: -57.780953 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -2.233 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: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -104.971955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.971955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.971955 (E_RNA) where: Base-Base interactions energy: -41.200 where: short stacking energy: -40.766 Base-Backbone interact. energy: -0.134 local terms energy: -63.638645 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -5.739 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -6.183 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -101.048229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.048229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.048229 (E_RNA) where: Base-Base interactions energy: -40.917 where: short stacking energy: -37.171 Base-Backbone interact. energy: 2.081 local terms energy: -62.212062 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -7.920 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -8.426 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -338.341549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.341549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.341549 (E_RNA) where: Base-Base interactions energy: -230.141 where: short stacking energy: -104.992 Base-Backbone interact. energy: -0.594 local terms energy: -107.605910 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -29.453 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -332.537642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.537642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.537642 (E_RNA) where: Base-Base interactions energy: -221.193 where: short stacking energy: -98.488 Base-Backbone interact. energy: -0.038 local terms energy: -111.306502 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -27.154 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -325.786393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.786393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.786393 (E_RNA) where: Base-Base interactions energy: -234.595 where: short stacking energy: -100.212 Base-Backbone interact. energy: -0.221 local terms energy: -90.970850 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -18.968 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: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -304.669718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.669718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.669718 (E_RNA) where: Base-Base interactions energy: -202.865 where: short stacking energy: -84.303 Base-Backbone interact. energy: -0.111 local terms energy: -101.693944 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -27.983 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -306.435939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.435939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.435939 (E_RNA) where: Base-Base interactions energy: -209.408 where: short stacking energy: -91.601 Base-Backbone interact. energy: -0.613 local terms energy: -96.415275 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -23.581 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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -265.252626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.252626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.252626 (E_RNA) where: Base-Base interactions energy: -173.948 where: short stacking energy: -78.752 Base-Backbone interact. energy: -0.130 local terms energy: -91.174312 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -21.034 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: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -279.758103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.758103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.758103 (E_RNA) where: Base-Base interactions energy: -170.690 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.146 local terms energy: -108.921999 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -27.283 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -129.418054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.418054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.418054 (E_RNA) where: Base-Base interactions energy: -62.024 where: short stacking energy: -59.582 Base-Backbone interact. energy: -0.212 local terms energy: -67.181897 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -6.050 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: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -115.175309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.175309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.175309 (E_RNA) where: Base-Base interactions energy: -45.868 where: short stacking energy: -43.287 Base-Backbone interact. energy: -0.123 local terms energy: -69.184245 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -4.587 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: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -115.978425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.978425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.978425 (E_RNA) where: Base-Base interactions energy: -55.203 where: short stacking energy: -29.643 Base-Backbone interact. energy: -0.309 local terms energy: -60.466664 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -0.949 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: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -341.937165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.937165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.937165 (E_RNA) where: Base-Base interactions energy: -233.017 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.126 local terms energy: -108.794501 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -31.264 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -344.999840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.999840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.999840 (E_RNA) where: Base-Base interactions energy: -238.918 where: short stacking energy: -105.272 Base-Backbone interact. energy: -0.053 local terms energy: -106.029021 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -30.543 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -325.314138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.314138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.314138 (E_RNA) where: Base-Base interactions energy: -220.788 where: short stacking energy: -99.484 Base-Backbone interact. energy: -0.705 local terms energy: -103.820864 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -26.720 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: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -299.890858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.890858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.890858 (E_RNA) where: Base-Base interactions energy: -201.648 where: short stacking energy: -85.377 Base-Backbone interact. energy: -0.969 local terms energy: -97.274487 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -26.742 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -306.834796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.834796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.834796 (E_RNA) where: Base-Base interactions energy: -196.245 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.010 local terms energy: -110.580171 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -26.426 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: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -275.487981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.487981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.487981 (E_RNA) where: Base-Base interactions energy: -185.747 where: short stacking energy: -87.843 Base-Backbone interact. energy: 0.548 local terms energy: -90.289617 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -22.406 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -282.722368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.722368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.722368 (E_RNA) where: Base-Base interactions energy: -189.652 where: short stacking energy: -103.301 Base-Backbone interact. energy: 2.248 local terms energy: -95.318025 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -29.046 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -128.628597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.628597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.628597 (E_RNA) where: Base-Base interactions energy: -54.472 where: short stacking energy: -54.472 Base-Backbone interact. energy: 0.013 local terms energy: -74.169315 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -13.356 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -108.274441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.274441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.274441 (E_RNA) where: Base-Base interactions energy: -45.563 where: short stacking energy: -44.592 Base-Backbone interact. energy: 0.419 local terms energy: -63.130182 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -5.747 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: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -132.689565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.689565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.689565 (E_RNA) where: Base-Base interactions energy: -57.107 where: short stacking energy: -41.419 Base-Backbone interact. energy: -0.070 local terms energy: -75.512102 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -11.786 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -340.781332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.781332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.781332 (E_RNA) where: Base-Base interactions energy: -230.863 where: short stacking energy: -106.365 Base-Backbone interact. energy: -0.451 local terms energy: -109.466552 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -30.168 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -332.355771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.355771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.355771 (E_RNA) where: Base-Base interactions energy: -221.211 where: short stacking energy: -94.963 Base-Backbone interact. energy: -1.385 local terms energy: -109.759537 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -28.451 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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -321.317229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.317229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.317229 (E_RNA) where: Base-Base interactions energy: -220.948 where: short stacking energy: -91.891 Base-Backbone interact. energy: -0.184 local terms energy: -100.184747 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -26.062 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: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -299.803670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.803670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.803670 (E_RNA) where: Base-Base interactions energy: -200.975 where: short stacking energy: -90.739 Base-Backbone interact. energy: -0.303 local terms energy: -98.526044 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -27.224 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: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -281.902088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.902088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.902088 (E_RNA) where: Base-Base interactions energy: -182.754 where: short stacking energy: -78.983 Base-Backbone interact. energy: -0.105 local terms energy: -99.043153 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -22.874 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -278.496756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.496756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.496756 (E_RNA) where: Base-Base interactions energy: -182.511 where: short stacking energy: -94.010 Base-Backbone interact. energy: -0.359 local terms energy: -95.626277 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -27.924 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -272.524745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.524745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.524745 (E_RNA) where: Base-Base interactions energy: -181.086 where: short stacking energy: -83.849 Base-Backbone interact. energy: 2.664 local terms energy: -94.102389 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -26.143 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -123.372849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.372849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.372849 (E_RNA) where: Base-Base interactions energy: -48.375 where: short stacking energy: -47.532 Base-Backbone interact. energy: -0.338 local terms energy: -74.660267 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -8.493 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: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -122.034016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.034016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.034016 (E_RNA) where: Base-Base interactions energy: -55.812 where: short stacking energy: -48.235 Base-Backbone interact. energy: 2.831 local terms energy: -69.052838 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -6.504 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -103.853284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.853284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.853284 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -29.394 Base-Backbone interact. energy: -1.255 local terms energy: -66.189856 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: 6.210 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -341.415559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.415559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.415559 (E_RNA) where: Base-Base interactions energy: -235.884 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.212 local terms energy: -105.319825 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -32.200 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: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -327.116540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.116540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.116540 (E_RNA) where: Base-Base interactions energy: -212.945 where: short stacking energy: -95.682 Base-Backbone interact. energy: -0.226 local terms energy: -113.945269 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -28.268 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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -318.679813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.679813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.679813 (E_RNA) where: Base-Base interactions energy: -217.754 where: short stacking energy: -90.486 Base-Backbone interact. energy: -0.200 local terms energy: -100.725118 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -27.717 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -310.801273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.801273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.801273 (E_RNA) where: Base-Base interactions energy: -215.820 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.167 local terms energy: -94.814285 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -25.720 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -282.946208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.946208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.946208 (E_RNA) where: Base-Base interactions energy: -187.051 where: short stacking energy: -86.704 Base-Backbone interact. energy: -0.009 local terms energy: -95.885872 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -25.613 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -285.830595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.830595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.830595 (E_RNA) where: Base-Base interactions energy: -189.119 where: short stacking energy: -85.864 Base-Backbone interact. energy: 0.682 local terms energy: -97.393585 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -24.901 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: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -272.041571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.041571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.041571 (E_RNA) where: Base-Base interactions energy: -186.138 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.286 local terms energy: -85.618334 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -19.394 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -124.760472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.760472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.760472 (E_RNA) where: Base-Base interactions energy: -46.835 where: short stacking energy: -46.111 Base-Backbone interact. energy: -0.376 local terms energy: -77.549365 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -10.971 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: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -118.982538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.982538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.982538 (E_RNA) where: Base-Base interactions energy: -49.546 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.415 local terms energy: -69.021071 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -3.315 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -97.107899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.107899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.107899 (E_RNA) where: Base-Base interactions energy: -29.946 where: short stacking energy: -27.208 Base-Backbone interact. energy: 1.028 local terms energy: -68.190135 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -2.188 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -331.156822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.156822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.156822 (E_RNA) where: Base-Base interactions energy: -219.925 where: short stacking energy: -102.851 Base-Backbone interact. energy: -0.411 local terms energy: -110.820837 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -28.415 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: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -329.803551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.803551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.803551 (E_RNA) where: Base-Base interactions energy: -229.721 where: short stacking energy: -104.315 Base-Backbone interact. energy: -0.036 local terms energy: -100.046925 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -29.627 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -323.659177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.659177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.659177 (E_RNA) where: Base-Base interactions energy: -219.839 where: short stacking energy: -101.807 Base-Backbone interact. energy: -0.017 local terms energy: -103.803812 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -26.198 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -297.079084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.079084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.079084 (E_RNA) where: Base-Base interactions energy: -197.674 where: short stacking energy: -96.050 Base-Backbone interact. energy: -0.175 local terms energy: -99.230189 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -27.147 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: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -284.388078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.388078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.388078 (E_RNA) where: Base-Base interactions energy: -180.920 where: short stacking energy: -78.844 Base-Backbone interact. energy: -0.016 local terms energy: -103.452255 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -26.302 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -277.080284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.080284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.080284 (E_RNA) where: Base-Base interactions energy: -179.171 where: short stacking energy: -79.809 Base-Backbone interact. energy: -0.127 local terms energy: -97.782470 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -21.255 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: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -258.061595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.061595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.061595 (E_RNA) where: Base-Base interactions energy: -172.835 where: short stacking energy: -82.476 Base-Backbone interact. energy: -0.070 local terms energy: -85.156068 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -24.528 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: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -140.593940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.593940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.593940 (E_RNA) where: Base-Base interactions energy: -71.057 where: short stacking energy: -38.912 Base-Backbone interact. energy: -1.340 local terms energy: -68.196886 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -5.191 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -114.144394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.144394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.144394 (E_RNA) where: Base-Base interactions energy: -42.071 where: short stacking energy: -41.698 Base-Backbone interact. energy: -0.028 local terms energy: -72.045145 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -12.882 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: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -101.683588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.683588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.683588 (E_RNA) where: Base-Base interactions energy: -46.683 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.074 local terms energy: -54.927330 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: 1.730 tors. eta vs tors. theta energy: -4.660 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: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -344.379748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.379748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.379748 (E_RNA) where: Base-Base interactions energy: -235.973 where: short stacking energy: -100.536 Base-Backbone interact. energy: -0.052 local terms energy: -108.354209 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -31.216 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: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -328.406286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.406286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.406286 (E_RNA) where: Base-Base interactions energy: -218.847 where: short stacking energy: -98.890 Base-Backbone interact. energy: -0.003 local terms energy: -109.556495 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -28.129 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -320.243150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.243150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.243150 (E_RNA) where: Base-Base interactions energy: -217.635 where: short stacking energy: -104.158 Base-Backbone interact. energy: -0.731 local terms energy: -101.877246 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -28.986 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: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -316.910778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.910778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.910778 (E_RNA) where: Base-Base interactions energy: -219.484 where: short stacking energy: -98.254 Base-Backbone interact. energy: -0.132 local terms energy: -97.295180 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -22.148 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -296.485987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.485987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.485987 (E_RNA) where: Base-Base interactions energy: -196.293 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.100 local terms energy: -100.092556 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -22.397 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: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -280.044501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.044501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.044501 (E_RNA) where: Base-Base interactions energy: -179.652 where: short stacking energy: -84.647 Base-Backbone interact. energy: -0.310 local terms energy: -100.082339 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -25.648 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: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -240.146604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.146604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.146604 (E_RNA) where: Base-Base interactions energy: -155.968 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.332 local terms energy: -83.846670 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -15.218 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -190.035858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.035858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.035858 (E_RNA) where: Base-Base interactions energy: -106.266 where: short stacking energy: -62.263 Base-Backbone interact. energy: -0.112 local terms energy: -83.657780 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -15.681 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: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -135.858861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.858861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.858861 (E_RNA) where: Base-Base interactions energy: -65.118 where: short stacking energy: -52.261 Base-Backbone interact. energy: 1.105 local terms energy: -71.846111 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -7.211 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: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -128.329433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.329433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.329433 (E_RNA) where: Base-Base interactions energy: -67.608 where: short stacking energy: -41.864 Base-Backbone interact. energy: 1.888 local terms energy: -62.608876 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -2.227 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -345.151340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.151340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.151340 (E_RNA) where: Base-Base interactions energy: -235.115 where: short stacking energy: -109.562 Base-Backbone interact. energy: -0.027 local terms energy: -110.008534 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -29.823 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: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -316.377298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.377298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.377298 (E_RNA) where: Base-Base interactions energy: -207.994 where: short stacking energy: -103.601 Base-Backbone interact. energy: -0.045 local terms energy: -108.338999 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -32.041 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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -338.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.671079 (E_RNA) where: Base-Base interactions energy: -233.941 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.006 local terms energy: -104.724436 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -31.470 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: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -301.553571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.553571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.553571 (E_RNA) where: Base-Base interactions energy: -194.423 where: short stacking energy: -91.825 Base-Backbone interact. energy: -0.040 local terms energy: -107.091055 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -22.788 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -295.162876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.162876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.162876 (E_RNA) where: Base-Base interactions energy: -195.284 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.158 local terms energy: -99.721106 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -25.050 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: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -272.900402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.900402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.900402 (E_RNA) where: Base-Base interactions energy: -183.224 where: short stacking energy: -83.573 Base-Backbone interact. energy: -0.501 local terms energy: -89.174916 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -18.506 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -196.701798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.701798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.701798 (E_RNA) where: Base-Base interactions energy: -117.670 where: short stacking energy: -73.772 Base-Backbone interact. energy: -0.222 local terms energy: -78.809877 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -12.280 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: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -232.492008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.492008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.492008 (E_RNA) where: Base-Base interactions energy: -137.917 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.054 local terms energy: -94.520931 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -22.016 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: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -128.440662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.440662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.440662 (E_RNA) where: Base-Base interactions energy: -66.697 where: short stacking energy: -52.900 Base-Backbone interact. energy: -1.625 local terms energy: -60.118831 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -11.659 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: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -109.431183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.431183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.431183 (E_RNA) where: Base-Base interactions energy: -46.677 where: short stacking energy: -42.222 Base-Backbone interact. energy: 0.836 local terms energy: -63.589941 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -4.308 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -346.461200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.461200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.461200 (E_RNA) where: Base-Base interactions energy: -238.271 where: short stacking energy: -108.676 Base-Backbone interact. energy: -0.064 local terms energy: -108.125952 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -31.980 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -337.996573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.996573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.996573 (E_RNA) where: Base-Base interactions energy: -228.291 where: short stacking energy: -105.844 Base-Backbone interact. energy: -0.297 local terms energy: -109.409379 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -28.188 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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -302.444904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.444904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.444904 (E_RNA) where: Base-Base interactions energy: -203.692 where: short stacking energy: -88.054 Base-Backbone interact. energy: -1.813 local terms energy: -96.939769 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -24.001 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: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -290.373382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.373382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.373382 (E_RNA) where: Base-Base interactions energy: -195.324 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.359 local terms energy: -94.690552 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -21.579 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: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -306.673673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.673673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.673673 (E_RNA) where: Base-Base interactions energy: -213.922 where: short stacking energy: -91.007 Base-Backbone interact. energy: -0.710 local terms energy: -92.042567 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -25.471 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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -280.234701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.234701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.234701 (E_RNA) where: Base-Base interactions energy: -184.793 where: short stacking energy: -83.901 Base-Backbone interact. energy: -1.451 local terms energy: -93.990026 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -24.607 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -203.437449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.437449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.437449 (E_RNA) where: Base-Base interactions energy: -122.333 where: short stacking energy: -66.288 Base-Backbone interact. energy: -0.077 local terms energy: -81.027910 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -15.347 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -226.396188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.396188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.396188 (E_RNA) where: Base-Base interactions energy: -146.790 where: short stacking energy: -72.788 Base-Backbone interact. energy: -0.012 local terms energy: -79.594406 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -18.233 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: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -120.482259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.482259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.482259 (E_RNA) where: Base-Base interactions energy: -48.284 where: short stacking energy: -41.496 Base-Backbone interact. energy: -0.147 local terms energy: -72.050797 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -6.886 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: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -97.088234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.088234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.088234 (E_RNA) where: Base-Base interactions energy: -38.416 where: short stacking energy: -35.014 Base-Backbone interact. energy: -0.153 local terms energy: -58.519332 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: 1.404 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -344.598959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.598959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.598959 (E_RNA) where: Base-Base interactions energy: -233.372 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.042 local terms energy: -111.184814 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -29.715 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: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -338.110339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.110339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.110339 (E_RNA) where: Base-Base interactions energy: -233.491 where: short stacking energy: -99.347 Base-Backbone interact. energy: -0.307 local terms energy: -104.312372 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -27.108 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -308.427835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.427835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.427835 (E_RNA) where: Base-Base interactions energy: -207.923 where: short stacking energy: -83.906 Base-Backbone interact. energy: -0.312 local terms energy: -100.193037 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -20.007 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -291.595357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.595357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.595357 (E_RNA) where: Base-Base interactions energy: -191.198 where: short stacking energy: -85.553 Base-Backbone interact. energy: 0.046 local terms energy: -100.443306 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -22.281 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -281.857099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.857099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.857099 (E_RNA) where: Base-Base interactions energy: -190.815 where: short stacking energy: -94.969 Base-Backbone interact. energy: -0.429 local terms energy: -90.613298 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -24.101 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -288.832096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.832096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.832096 (E_RNA) where: Base-Base interactions energy: -192.938 where: short stacking energy: -85.001 Base-Backbone interact. energy: -0.506 local terms energy: -95.387462 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -24.342 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: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -266.873752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.873752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.873752 (E_RNA) where: Base-Base interactions energy: -167.071 where: short stacking energy: -79.223 Base-Backbone interact. energy: 0.076 local terms energy: -99.878950 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -25.761 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -182.320509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.320509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.320509 (E_RNA) where: Base-Base interactions energy: -103.257 where: short stacking energy: -54.901 Base-Backbone interact. energy: -0.331 local terms energy: -78.732720 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -8.358 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: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -121.249338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.249338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.249338 (E_RNA) where: Base-Base interactions energy: -46.291 where: short stacking energy: -36.657 Base-Backbone interact. energy: -0.288 local terms energy: -74.669816 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -3.208 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: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -109.535250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.535250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.535250 (E_RNA) where: Base-Base interactions energy: -45.330 where: short stacking energy: -40.809 Base-Backbone interact. energy: -0.460 local terms energy: -63.745448 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -2.553 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: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -339.301897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.301897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.301897 (E_RNA) where: Base-Base interactions energy: -230.658 where: short stacking energy: -95.714 Base-Backbone interact. energy: -0.127 local terms energy: -108.516246 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -29.577 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -344.689426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.689426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.689426 (E_RNA) where: Base-Base interactions energy: -240.344 where: short stacking energy: -102.588 Base-Backbone interact. energy: -0.353 local terms energy: -103.993228 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -26.242 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -313.333876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.333876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.333876 (E_RNA) where: Base-Base interactions energy: -206.385 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.120 local terms energy: -106.829501 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -30.763 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -291.903490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.903490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.903490 (E_RNA) where: Base-Base interactions energy: -193.810 where: short stacking energy: -86.936 Base-Backbone interact. energy: 1.225 local terms energy: -99.318262 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -24.376 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: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -286.655837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.655837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.655837 (E_RNA) where: Base-Base interactions energy: -178.904 where: short stacking energy: -88.218 Base-Backbone interact. energy: -1.017 local terms energy: -106.734672 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -24.866 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: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -275.428589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.428589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.428589 (E_RNA) where: Base-Base interactions energy: -192.193 where: short stacking energy: -71.468 Base-Backbone interact. energy: -0.755 local terms energy: -82.480829 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -16.885 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: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -255.242573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.242573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.242573 (E_RNA) where: Base-Base interactions energy: -172.093 where: short stacking energy: -67.861 Base-Backbone interact. energy: -0.052 local terms energy: -83.097473 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -19.906 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: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -193.234638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.234638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.234638 (E_RNA) where: Base-Base interactions energy: -112.082 where: short stacking energy: -53.954 Base-Backbone interact. energy: -0.471 local terms energy: -80.682497 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -9.691 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -111.879138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.879138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.879138 (E_RNA) where: Base-Base interactions energy: -52.409 where: short stacking energy: -38.450 Base-Backbone interact. energy: -1.493 local terms energy: -57.976895 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -1.192 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: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -100.224471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.224471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.224471 (E_RNA) where: Base-Base interactions energy: -33.623 where: short stacking energy: -33.224 Base-Backbone interact. energy: 0.229 local terms energy: -66.830205 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -5.663 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: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -350.159911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.159911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.159911 (E_RNA) where: Base-Base interactions energy: -245.406 where: short stacking energy: -100.498 Base-Backbone interact. energy: -0.141 local terms energy: -104.612440 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -27.134 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: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -334.016044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.016044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.016044 (E_RNA) where: Base-Base interactions energy: -230.429 where: short stacking energy: -98.029 Base-Backbone interact. energy: 0.074 local terms energy: -103.660947 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -27.115 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -296.198508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.198508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.198508 (E_RNA) where: Base-Base interactions energy: -188.880 where: short stacking energy: -81.009 Base-Backbone interact. energy: -0.013 local terms energy: -107.305077 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -23.977 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: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -321.286875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.286875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.286875 (E_RNA) where: Base-Base interactions energy: -213.051 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.072 local terms energy: -108.164349 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -28.181 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -280.139133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.139133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.139133 (E_RNA) where: Base-Base interactions energy: -186.945 where: short stacking energy: -82.263 Base-Backbone interact. energy: -0.013 local terms energy: -93.181962 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -20.990 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -289.438683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.438683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.438683 (E_RNA) where: Base-Base interactions energy: -194.953 where: short stacking energy: -81.676 Base-Backbone interact. energy: -0.871 local terms energy: -93.614019 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -24.950 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: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -198.534678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.534678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.534678 (E_RNA) where: Base-Base interactions energy: -121.066 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.456 local terms energy: -77.012868 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -12.947 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: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -266.267172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.267172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.267172 (E_RNA) where: Base-Base interactions energy: -179.864 where: short stacking energy: -82.650 Base-Backbone interact. energy: 6.526 local terms energy: -92.929020 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -22.680 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -119.914650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.914650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.914650 (E_RNA) where: Base-Base interactions energy: -47.609 where: short stacking energy: -47.609 Base-Backbone interact. energy: -0.778 local terms energy: -71.527293 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -10.471 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -105.740884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.740884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.740884 (E_RNA) where: Base-Base interactions energy: -50.356 where: short stacking energy: -45.432 Base-Backbone interact. energy: -0.470 local terms energy: -54.914850 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -2.373 tors. eta vs tors. theta energy: -7.405 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: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -353.634996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.634996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.634996 (E_RNA) where: Base-Base interactions energy: -236.532 where: short stacking energy: -107.356 Base-Backbone interact. energy: -0.039 local terms energy: -117.064713 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -31.162 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -326.497974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.497974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.497974 (E_RNA) where: Base-Base interactions energy: -226.389 where: short stacking energy: -100.696 Base-Backbone interact. energy: 1.883 local terms energy: -101.992032 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -24.929 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -302.344938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.344938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.344938 (E_RNA) where: Base-Base interactions energy: -205.315 where: short stacking energy: -100.937 Base-Backbone interact. energy: 0.602 local terms energy: -97.631926 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -29.799 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: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -301.620148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.620148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.620148 (E_RNA) where: Base-Base interactions energy: -191.413 where: short stacking energy: -91.861 Base-Backbone interact. energy: -0.137 local terms energy: -110.069492 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -31.442 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -283.331565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.331565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.331565 (E_RNA) where: Base-Base interactions energy: -175.283 where: short stacking energy: -83.043 Base-Backbone interact. energy: -0.071 local terms energy: -107.977486 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -27.302 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: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -211.367386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.367386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.367386 (E_RNA) where: Base-Base interactions energy: -131.109 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.980 local terms energy: -79.277808 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -12.606 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -271.995453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.995453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.995453 (E_RNA) where: Base-Base interactions energy: -172.273 where: short stacking energy: -88.562 Base-Backbone interact. energy: 0.078 local terms energy: -99.801047 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -27.803 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -247.799930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.799930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.799930 (E_RNA) where: Base-Base interactions energy: -166.501 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.105 local terms energy: -81.193750 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -18.395 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -104.196393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.196393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.196393 (E_RNA) where: Base-Base interactions energy: -39.628 where: short stacking energy: -36.235 Base-Backbone interact. energy: -0.444 local terms energy: -64.124252 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -0.032 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: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -114.948622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.948622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.948622 (E_RNA) where: Base-Base interactions energy: -43.577 where: short stacking energy: -43.577 Base-Backbone interact. energy: -0.150 local terms energy: -71.220878 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -1.813 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: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -349.510622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.510622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.510622 (E_RNA) where: Base-Base interactions energy: -241.307 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.015 local terms energy: -108.188691 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -31.384 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: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -329.399796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.399796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.399796 (E_RNA) where: Base-Base interactions energy: -225.962 where: short stacking energy: -100.131 Base-Backbone interact. energy: -0.276 local terms energy: -103.162548 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -28.636 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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -301.081320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.081320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.081320 (E_RNA) where: Base-Base interactions energy: -197.660 where: short stacking energy: -92.015 Base-Backbone interact. energy: -1.493 local terms energy: -101.928106 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -22.640 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: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -300.455709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.455709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.455709 (E_RNA) where: Base-Base interactions energy: -198.202 where: short stacking energy: -99.408 Base-Backbone interact. energy: -1.540 local terms energy: -100.714051 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -26.779 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: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -290.585864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.585864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.585864 (E_RNA) where: Base-Base interactions energy: -187.950 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.205 local terms energy: -102.430367 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -21.429 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -203.014308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.014308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.014308 (E_RNA) where: Base-Base interactions energy: -113.408 where: short stacking energy: -62.167 Base-Backbone interact. energy: -0.075 local terms energy: -89.531295 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -11.784 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -256.852767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.852767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.852767 (E_RNA) where: Base-Base interactions energy: -167.702 where: short stacking energy: -83.950 Base-Backbone interact. energy: -0.020 local terms energy: -89.131162 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -19.600 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: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -243.858398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.858398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.858398 (E_RNA) where: Base-Base interactions energy: -161.453 where: short stacking energy: -78.498 Base-Backbone interact. energy: -1.226 local terms energy: -81.179076 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -19.331 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: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -118.239339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.239339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.239339 (E_RNA) where: Base-Base interactions energy: -47.787 where: short stacking energy: -44.428 Base-Backbone interact. energy: -0.006 local terms energy: -70.446710 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -2.192 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: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -102.285181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.285181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.285181 (E_RNA) where: Base-Base interactions energy: -35.888 where: short stacking energy: -29.666 Base-Backbone interact. energy: -1.515 local terms energy: -64.882160 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: 1.852 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: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -340.835620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.835620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.835620 (E_RNA) where: Base-Base interactions energy: -233.626 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.524 local terms energy: -106.686015 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -29.230 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: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -321.294821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.294821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.294821 (E_RNA) where: Base-Base interactions energy: -225.176 where: short stacking energy: -91.568 Base-Backbone interact. energy: -0.054 local terms energy: -96.064541 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -24.367 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: 423 Temperature: 1.000000 Total energy: -331.323021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.323021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.323021 (E_RNA) where: Base-Base interactions energy: -228.951 where: short stacking energy: -98.444 Base-Backbone interact. energy: -0.350 local terms energy: -102.021895 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -29.742 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: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -300.617343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.617343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.617343 (E_RNA) where: Base-Base interactions energy: -200.632 where: short stacking energy: -94.820 Base-Backbone interact. energy: -0.511 local terms energy: -99.474266 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -29.081 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -310.358936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.358936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.358936 (E_RNA) where: Base-Base interactions energy: -206.481 where: short stacking energy: -104.797 Base-Backbone interact. energy: -0.053 local terms energy: -103.825227 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -27.873 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: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -274.340560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.340560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.340560 (E_RNA) where: Base-Base interactions energy: -176.582 where: short stacking energy: -85.962 Base-Backbone interact. energy: -0.425 local terms energy: -97.333292 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -22.945 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -191.320211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.320211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.320211 (E_RNA) where: Base-Base interactions energy: -113.414 where: short stacking energy: -67.134 Base-Backbone interact. energy: -2.487 local terms energy: -75.419657 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -8.559 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -246.565967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.565967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.565967 (E_RNA) where: Base-Base interactions energy: -160.839 where: short stacking energy: -68.780 Base-Backbone interact. energy: -0.247 local terms energy: -85.479661 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -16.104 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -118.943449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.943449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.943449 (E_RNA) where: Base-Base interactions energy: -47.787 where: short stacking energy: -47.179 Base-Backbone interact. energy: -0.227 local terms energy: -70.930050 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -8.106 tors. eta vs tors. theta energy: -11.084 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -107.996628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.996628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.996628 (E_RNA) where: Base-Base interactions energy: -46.568 where: short stacking energy: -40.642 Base-Backbone interact. energy: -0.318 local terms energy: -61.109936 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -11.475 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -4.209 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: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -344.430730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.430730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.430730 (E_RNA) where: Base-Base interactions energy: -232.757 where: short stacking energy: -101.338 Base-Backbone interact. energy: -0.005 local terms energy: -111.669443 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -28.525 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: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -309.899362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.899362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.899362 (E_RNA) where: Base-Base interactions energy: -208.673 where: short stacking energy: -89.033 Base-Backbone interact. energy: -0.712 local terms energy: -100.514501 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -20.794 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: 424 Temperature: 1.000000 Total energy: -325.631358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.631358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.631358 (E_RNA) where: Base-Base interactions energy: -227.907 where: short stacking energy: -101.319 Base-Backbone interact. energy: -0.005 local terms energy: -97.719221 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -28.030 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: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -312.241485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.241485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.241485 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -78.860 Base-Backbone interact. energy: -0.948 local terms energy: -98.935490 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -18.978 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: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -307.027629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.027629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.027629 (E_RNA) where: Base-Base interactions energy: -199.451 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.340 local terms energy: -107.236439 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -24.778 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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -286.340544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.340544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.340544 (E_RNA) where: Base-Base interactions energy: -188.598 where: short stacking energy: -86.009 Base-Backbone interact. energy: -1.226 local terms energy: -96.516954 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -21.128 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: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -257.171863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.171863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.171863 (E_RNA) where: Base-Base interactions energy: -169.247 where: short stacking energy: -71.669 Base-Backbone interact. energy: -0.296 local terms energy: -87.628840 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -13.261 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -190.888842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.888842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.888842 (E_RNA) where: Base-Base interactions energy: -113.299 where: short stacking energy: -63.056 Base-Backbone interact. energy: -0.287 local terms energy: -77.302657 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -15.430 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: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -102.425785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.425785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.425785 (E_RNA) where: Base-Base interactions energy: -39.230 where: short stacking energy: -36.821 Base-Backbone interact. energy: -0.138 local terms energy: -63.058096 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -5.081 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: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -110.797412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.797412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.797412 (E_RNA) where: Base-Base interactions energy: -43.317 where: short stacking energy: -39.895 Base-Backbone interact. energy: -0.183 local terms energy: -67.297163 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 0.249 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: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -342.527687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.527687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.527687 (E_RNA) where: Base-Base interactions energy: -236.547 where: short stacking energy: -94.566 Base-Backbone interact. energy: -0.142 local terms energy: -105.839354 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -29.425 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -333.432703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.432703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.432703 (E_RNA) where: Base-Base interactions energy: -227.470 where: short stacking energy: -100.700 Base-Backbone interact. energy: -0.009 local terms energy: -105.953787 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -30.581 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: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -305.072595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.072595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.072595 (E_RNA) where: Base-Base interactions energy: -209.773 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.255 local terms energy: -95.045455 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -23.581 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -314.582044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.582044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.582044 (E_RNA) where: Base-Base interactions energy: -214.474 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.075 local terms energy: -100.032795 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -24.624 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -296.780880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.780880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.780880 (E_RNA) where: Base-Base interactions energy: -205.165 where: short stacking energy: -95.434 Base-Backbone interact. energy: -0.055 local terms energy: -91.560798 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -25.761 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: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -267.708353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.708353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.708353 (E_RNA) where: Base-Base interactions energy: -179.529 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.354 local terms energy: -87.825958 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -24.120 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -256.457322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.457322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.457322 (E_RNA) where: Base-Base interactions energy: -170.064 where: short stacking energy: -75.836 Base-Backbone interact. energy: -0.255 local terms energy: -86.137858 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -19.860 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -180.723018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.723018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.723018 (E_RNA) where: Base-Base interactions energy: -98.168 where: short stacking energy: -57.006 Base-Backbone interact. energy: -0.489 local terms energy: -82.066070 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -9.040 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: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -169.029480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.029480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.029480 (E_RNA) where: Base-Base interactions energy: -101.230 where: short stacking energy: -55.441 Base-Backbone interact. energy: -0.052 local terms energy: -67.748075 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -6.901 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -100.273864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.273864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.273864 (E_RNA) where: Base-Base interactions energy: -37.059 where: short stacking energy: -26.734 Base-Backbone interact. energy: 1.403 local terms energy: -64.617557 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: 2.839 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: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -330.439583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.439583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.439583 (E_RNA) where: Base-Base interactions energy: -228.403 where: short stacking energy: -104.302 Base-Backbone interact. energy: -0.077 local terms energy: -101.959216 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -27.235 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: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -327.477997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.477997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.477997 (E_RNA) where: Base-Base interactions energy: -236.690 where: short stacking energy: -94.169 Base-Backbone interact. energy: 0.423 local terms energy: -91.210781 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -24.851 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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -316.994389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.994389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.994389 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -102.087 Base-Backbone interact. energy: 0.562 local terms energy: -102.655504 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -25.590 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: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -309.326890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.326890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.326890 (E_RNA) where: Base-Base interactions energy: -209.025 where: short stacking energy: -80.249 Base-Backbone interact. energy: -0.003 local terms energy: -100.298675 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -23.161 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: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -271.334283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.334283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.334283 (E_RNA) where: Base-Base interactions energy: -180.204 where: short stacking energy: -85.824 Base-Backbone interact. energy: -0.588 local terms energy: -90.541589 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -23.250 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: 426 Temperature: 1.150000 Total energy: -248.596765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.596765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.596765 (E_RNA) where: Base-Base interactions energy: -161.962 where: short stacking energy: -74.908 Base-Backbone interact. energy: -0.709 local terms energy: -85.925300 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -15.221 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: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -242.009195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.009195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.009195 (E_RNA) where: Base-Base interactions energy: -154.303 where: short stacking energy: -69.797 Base-Backbone interact. energy: 0.798 local terms energy: -88.504441 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -20.631 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -159.388863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.388863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.388863 (E_RNA) where: Base-Base interactions energy: -99.640 where: short stacking energy: -52.539 Base-Backbone interact. energy: -0.521 local terms energy: -59.228509 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -0.740 tors. eta vs tors. theta energy: -2.470 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: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -168.946550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.946550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.946550 (E_RNA) where: Base-Base interactions energy: -94.723 where: short stacking energy: -59.125 Base-Backbone interact. energy: -0.147 local terms energy: -74.076609 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -12.233 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -114.849071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.849071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.849071 (E_RNA) where: Base-Base interactions energy: -45.196 where: short stacking energy: -38.306 Base-Backbone interact. energy: -0.043 local terms energy: -69.609881 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -3.485 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: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -346.155999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.155999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.155999 (E_RNA) where: Base-Base interactions energy: -227.478 where: short stacking energy: -106.841 Base-Backbone interact. energy: -0.475 local terms energy: -118.202325 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -32.549 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: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -336.041188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.041188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.041188 (E_RNA) where: Base-Base interactions energy: -227.963 where: short stacking energy: -98.533 Base-Backbone interact. energy: -0.333 local terms energy: -107.745124 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -26.448 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -309.437471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.437471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.437471 (E_RNA) where: Base-Base interactions energy: -197.097 where: short stacking energy: -94.337 Base-Backbone interact. energy: -1.939 local terms energy: -110.401799 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -29.824 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: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -306.596676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.596676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.596676 (E_RNA) where: Base-Base interactions energy: -208.842 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.072 local terms energy: -97.682620 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -25.870 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: 5, replica: 9 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -272.753567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.753567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.753567 (E_RNA) where: Base-Base interactions energy: -178.346 where: short stacking energy: -86.520 Base-Backbone interact. energy: -0.037 local terms energy: -94.370567 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -22.886 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: 427 Temperature: 1.150000 Total energy: -281.006524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.006524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.006524 (E_RNA) where: Base-Base interactions energy: -175.731 where: short stacking energy: -78.127 Base-Backbone interact. energy: -0.151 local terms energy: -105.124351 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -24.816 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -277.541537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.541537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.541537 (E_RNA) where: Base-Base interactions energy: -187.225 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.879 local terms energy: -89.437667 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -21.172 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -190.354237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.354237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.354237 (E_RNA) where: Base-Base interactions energy: -117.628 where: short stacking energy: -64.626 Base-Backbone interact. energy: -0.101 local terms energy: -72.624767 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -8.205 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: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -121.693271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.693271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.693271 (E_RNA) where: Base-Base interactions energy: -45.235 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.169 local terms energy: -76.289303 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -4.424 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: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -110.496626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.496626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.496626 (E_RNA) where: Base-Base interactions energy: -46.140 where: short stacking energy: -22.673 Base-Backbone interact. energy: -0.278 local terms energy: -64.079094 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: 2.342 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: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -344.125827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.125827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.125827 (E_RNA) where: Base-Base interactions energy: -234.082 where: short stacking energy: -104.717 Base-Backbone interact. energy: -0.595 local terms energy: -109.449185 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -29.570 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -337.001372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.001372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.001372 (E_RNA) where: Base-Base interactions energy: -236.608 where: short stacking energy: -101.677 Base-Backbone interact. energy: -0.100 local terms energy: -100.293671 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -26.669 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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -325.542509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.542509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.542509 (E_RNA) where: Base-Base interactions energy: -220.738 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.052 local terms energy: -104.753037 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -27.413 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -283.052181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.052181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.052181 (E_RNA) where: Base-Base interactions energy: -188.878 where: short stacking energy: -81.339 Base-Backbone interact. energy: -0.055 local terms energy: -94.119481 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -19.259 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -286.190139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.190139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.190139 (E_RNA) where: Base-Base interactions energy: -189.650 where: short stacking energy: -89.546 Base-Backbone interact. energy: -0.063 local terms energy: -96.476942 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -21.091 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: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -273.157067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.157067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.157067 (E_RNA) where: Base-Base interactions energy: -180.027 where: short stacking energy: -90.222 Base-Backbone interact. energy: 0.168 local terms energy: -93.297824 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -25.246 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: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -263.005967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.005967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.005967 (E_RNA) where: Base-Base interactions energy: -175.787 where: short stacking energy: -88.838 Base-Backbone interact. energy: 2.092 local terms energy: -89.311454 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -23.400 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: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -173.092763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.092763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.092763 (E_RNA) where: Base-Base interactions energy: -94.575 where: short stacking energy: -61.957 Base-Backbone interact. energy: -0.462 local terms energy: -78.055749 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -11.108 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: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -114.344864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.344864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.344864 (E_RNA) where: Base-Base interactions energy: -41.217 where: short stacking energy: -39.278 Base-Backbone interact. energy: -0.138 local terms energy: -72.990494 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -7.582 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -103.568004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.568004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.568004 (E_RNA) where: Base-Base interactions energy: -42.217 where: short stacking energy: -30.999 Base-Backbone interact. energy: 3.794 local terms energy: -65.144608 where: bonds (distance) C4'-P energy: -7.156 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -1.680 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -335.117188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.117188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.117188 (E_RNA) where: Base-Base interactions energy: -226.405 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.017 local terms energy: -108.694520 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -30.515 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: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -338.257788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.257788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.257788 (E_RNA) where: Base-Base interactions energy: -237.030 where: short stacking energy: -110.817 Base-Backbone interact. energy: -0.045 local terms energy: -101.182736 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -29.143 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -323.309368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.309368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.309368 (E_RNA) where: Base-Base interactions energy: -215.198 where: short stacking energy: -94.082 Base-Backbone interact. energy: -1.110 local terms energy: -107.000947 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -28.329 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: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -297.756142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.756142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.756142 (E_RNA) where: Base-Base interactions energy: -193.425 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.015 local terms energy: -104.316403 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -27.840 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -243.542940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.542940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.542940 (E_RNA) where: Base-Base interactions energy: -155.249 where: short stacking energy: -76.004 Base-Backbone interact. energy: 0.033 local terms energy: -88.327157 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -24.462 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -258.439425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.439425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.439425 (E_RNA) where: Base-Base interactions energy: -173.665 where: short stacking energy: -79.981 Base-Backbone interact. energy: -0.125 local terms energy: -84.649175 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -21.626 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: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -253.288019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.288019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.288019 (E_RNA) where: Base-Base interactions energy: -163.245 where: short stacking energy: -74.549 Base-Backbone interact. energy: -0.156 local terms energy: -89.886350 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -19.771 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: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -123.374309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.374309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.374309 (E_RNA) where: Base-Base interactions energy: -64.059 where: short stacking energy: -49.771 Base-Backbone interact. energy: -0.605 local terms energy: -58.709637 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -0.811 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: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -105.066948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.066948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.066948 (E_RNA) where: Base-Base interactions energy: -33.924 where: short stacking energy: -25.955 Base-Backbone interact. energy: 2.278 local terms energy: -73.421451 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -0.640 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -96.852242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.852242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.852242 (E_RNA) where: Base-Base interactions energy: -29.012 where: short stacking energy: -29.012 Base-Backbone interact. energy: 0.967 local terms energy: -68.807029 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: 1.167 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: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -341.505501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.505501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.505501 (E_RNA) where: Base-Base interactions energy: -227.481 where: short stacking energy: -102.996 Base-Backbone interact. energy: -0.014 local terms energy: -114.010940 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -30.430 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: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -333.029094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.029094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.029094 (E_RNA) where: Base-Base interactions energy: -226.138 where: short stacking energy: -101.280 Base-Backbone interact. energy: -0.793 local terms energy: -106.097241 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -24.843 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -315.890349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.890349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.890349 (E_RNA) where: Base-Base interactions energy: -215.628 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.043 local terms energy: -100.218755 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -26.450 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: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -307.551752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.551752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.551752 (E_RNA) where: Base-Base interactions energy: -212.075 where: short stacking energy: -102.155 Base-Backbone interact. energy: -0.207 local terms energy: -95.269640 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -26.761 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -247.823252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.823252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.823252 (E_RNA) where: Base-Base interactions energy: -161.498 where: short stacking energy: -71.845 Base-Backbone interact. energy: 0.092 local terms energy: -86.417124 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -19.032 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -276.157058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.157058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.157058 (E_RNA) where: Base-Base interactions energy: -188.023 where: short stacking energy: -94.595 Base-Backbone interact. energy: -0.397 local terms energy: -87.737032 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -26.096 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -260.921578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.921578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.921578 (E_RNA) where: Base-Base interactions energy: -167.066 where: short stacking energy: -80.369 Base-Backbone interact. energy: -1.292 local terms energy: -92.562936 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -20.764 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -121.263926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.263926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.263926 (E_RNA) where: Base-Base interactions energy: -45.440 where: short stacking energy: -43.229 Base-Backbone interact. energy: -0.691 local terms energy: -75.132471 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -6.805 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: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -104.116792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.116792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.116792 (E_RNA) where: Base-Base interactions energy: -44.306 where: short stacking energy: -33.589 Base-Backbone interact. energy: -0.098 local terms energy: -59.712121 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -1.067 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: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -109.439522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.439522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.439522 (E_RNA) where: Base-Base interactions energy: -55.584 where: short stacking energy: -35.943 Base-Backbone interact. energy: 2.014 local terms energy: -55.869220 where: bonds (distance) C4'-P energy: -8.605 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -5.354 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: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -349.249260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.249260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.249260 (E_RNA) where: Base-Base interactions energy: -236.084 where: short stacking energy: -104.700 Base-Backbone interact. energy: -0.494 local terms energy: -112.670910 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -31.889 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: 2, replica: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -313.861639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.861639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.861639 (E_RNA) where: Base-Base interactions energy: -205.819 where: short stacking energy: -99.179 Base-Backbone interact. energy: -0.028 local terms energy: -108.014680 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -27.902 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: 431 Temperature: 1.000000 Total energy: -333.799170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.799170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.799170 (E_RNA) where: Base-Base interactions energy: -228.016 where: short stacking energy: -95.322 Base-Backbone interact. energy: 0.671 local terms energy: -106.453578 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -28.288 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -307.781913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.781913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.781913 (E_RNA) where: Base-Base interactions energy: -206.948 where: short stacking energy: -84.275 Base-Backbone interact. energy: -0.941 local terms energy: -99.893854 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -22.272 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: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -230.058458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.058458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.058458 (E_RNA) where: Base-Base interactions energy: -149.429 where: short stacking energy: -67.172 Base-Backbone interact. energy: 0.163 local terms energy: -80.792501 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -7.807 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: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -280.134883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.134883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.134883 (E_RNA) where: Base-Base interactions energy: -176.374 where: short stacking energy: -83.836 Base-Backbone interact. energy: -0.015 local terms energy: -103.745794 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -25.789 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -254.465583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.465583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.465583 (E_RNA) where: Base-Base interactions energy: -163.686 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.284 local terms energy: -90.495467 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -20.169 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: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -158.294915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.294915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.294915 (E_RNA) where: Base-Base interactions energy: -90.751 where: short stacking energy: -50.013 Base-Backbone interact. energy: -0.449 local terms energy: -67.094321 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -1.974 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -126.615174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.615174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.615174 (E_RNA) where: Base-Base interactions energy: -48.006 where: short stacking energy: -39.176 Base-Backbone interact. energy: -1.377 local terms energy: -77.232034 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -5.023 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -122.838469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.838469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.838469 (E_RNA) where: Base-Base interactions energy: -51.519 where: short stacking energy: -48.800 Base-Backbone interact. energy: 0.295 local terms energy: -71.614652 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -10.383 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -323.495382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.495382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.495382 (E_RNA) where: Base-Base interactions energy: -214.520 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.006 local terms energy: -108.969044 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -27.385 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -342.959168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.959168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.959168 (E_RNA) where: Base-Base interactions energy: -226.362 where: short stacking energy: -103.027 Base-Backbone interact. energy: -0.099 local terms energy: -116.497937 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -33.008 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: 432 Temperature: 1.000000 Total energy: -329.245877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.245877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.245877 (E_RNA) where: Base-Base interactions energy: -223.332 where: short stacking energy: -105.176 Base-Backbone interact. energy: -0.544 local terms energy: -105.370592 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -32.130 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -311.302864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.302864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.302864 (E_RNA) where: Base-Base interactions energy: -215.950 where: short stacking energy: -94.081 Base-Backbone interact. energy: -0.731 local terms energy: -94.622462 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -22.569 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -290.283410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.283410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.283410 (E_RNA) where: Base-Base interactions energy: -190.323 where: short stacking energy: -87.525 Base-Backbone interact. energy: -0.288 local terms energy: -99.672482 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -25.985 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: 432 Temperature: 1.150000 Total energy: -194.245541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.245541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.245541 (E_RNA) where: Base-Base interactions energy: -111.945 where: short stacking energy: -57.998 Base-Backbone interact. energy: 0.554 local terms energy: -82.854478 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -9.264 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: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -274.232841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.232841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.232841 (E_RNA) where: Base-Base interactions energy: -179.489 where: short stacking energy: -79.717 Base-Backbone interact. energy: -0.058 local terms energy: -94.686549 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -23.117 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -128.396307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.396307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.396307 (E_RNA) where: Base-Base interactions energy: -53.262 where: short stacking energy: -53.262 Base-Backbone interact. energy: -0.166 local terms energy: -74.968126 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -10.846 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: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -116.564828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.564828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.564828 (E_RNA) where: Base-Base interactions energy: -43.194 where: short stacking energy: -31.808 Base-Backbone interact. energy: -1.366 local terms energy: -72.004683 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: 0.199 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -104.459638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.459638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.459638 (E_RNA) where: Base-Base interactions energy: -36.077 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.870 local terms energy: -67.512881 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -10.446 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -2.235 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: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -324.381488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.381488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.381488 (E_RNA) where: Base-Base interactions energy: -215.831 where: short stacking energy: -96.239 Base-Backbone interact. energy: -0.022 local terms energy: -108.528927 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -28.857 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: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -336.993900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.993900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.993900 (E_RNA) where: Base-Base interactions energy: -227.317 where: short stacking energy: -101.953 Base-Backbone interact. energy: -0.116 local terms energy: -109.561139 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -32.910 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -320.875113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.875113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.875113 (E_RNA) where: Base-Base interactions energy: -219.860 where: short stacking energy: -98.411 Base-Backbone interact. energy: -1.141 local terms energy: -99.874987 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -30.313 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: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -301.548227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.548227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.548227 (E_RNA) where: Base-Base interactions energy: -200.069 where: short stacking energy: -94.715 Base-Backbone interact. energy: 1.211 local terms energy: -102.690333 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -25.265 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -297.975253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.975253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.975253 (E_RNA) where: Base-Base interactions energy: -201.307 where: short stacking energy: -92.030 Base-Backbone interact. energy: -0.083 local terms energy: -96.585376 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -25.842 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -278.054269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.054269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.054269 (E_RNA) where: Base-Base interactions energy: -185.444 where: short stacking energy: -88.012 Base-Backbone interact. energy: 0.553 local terms energy: -93.164064 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -21.518 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: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -193.895097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.895097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.895097 (E_RNA) where: Base-Base interactions energy: -99.597 where: short stacking energy: -49.885 Base-Backbone interact. energy: 0.939 local terms energy: -95.236974 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -13.225 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -132.215722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.215722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.215722 (E_RNA) where: Base-Base interactions energy: -67.532 where: short stacking energy: -46.057 Base-Backbone interact. energy: -0.305 local terms energy: -64.379309 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -3.687 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: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -126.105092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.105092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.105092 (E_RNA) where: Base-Base interactions energy: -60.634 where: short stacking energy: -43.673 Base-Backbone interact. energy: -0.017 local terms energy: -65.454323 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -9.825 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -110.652736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.652736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.652736 (E_RNA) where: Base-Base interactions energy: -42.694 where: short stacking energy: -38.093 Base-Backbone interact. energy: -0.109 local terms energy: -67.848859 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -6.360 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -344.818671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.818671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.818671 (E_RNA) where: Base-Base interactions energy: -233.246 where: short stacking energy: -108.805 Base-Backbone interact. energy: 0.998 local terms energy: -112.571262 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -32.597 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: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -319.116970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.116970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.116970 (E_RNA) where: Base-Base interactions energy: -213.020 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.159 local terms energy: -105.938065 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -27.906 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -314.019773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.019773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.019773 (E_RNA) where: Base-Base interactions energy: -209.419 where: short stacking energy: -96.598 Base-Backbone interact. energy: -0.005 local terms energy: -104.595599 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -25.692 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: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -334.821091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.821091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.821091 (E_RNA) where: Base-Base interactions energy: -224.297 where: short stacking energy: -90.670 Base-Backbone interact. energy: -0.658 local terms energy: -109.866422 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -24.160 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -274.092866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.092866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.092866 (E_RNA) where: Base-Base interactions energy: -182.400 where: short stacking energy: -88.887 Base-Backbone interact. energy: -1.649 local terms energy: -90.043277 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -25.592 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -293.999368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.999368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.999368 (E_RNA) where: Base-Base interactions energy: -203.927 where: short stacking energy: -98.291 Base-Backbone interact. energy: -0.002 local terms energy: -90.071017 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -26.837 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: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -135.411126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.411126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.411126 (E_RNA) where: Base-Base interactions energy: -58.423 where: short stacking energy: -46.442 Base-Backbone interact. energy: -1.706 local terms energy: -75.282103 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -9.644 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: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -172.858986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.858986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.858986 (E_RNA) where: Base-Base interactions energy: -93.855 where: short stacking energy: -51.258 Base-Backbone interact. energy: -0.926 local terms energy: -78.078222 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -4.405 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: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -113.342674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.342674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.342674 (E_RNA) where: Base-Base interactions energy: -45.687 where: short stacking energy: -43.214 Base-Backbone interact. energy: 0.273 local terms energy: -67.928231 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -6.522 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: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -95.409530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.409530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.409530 (E_RNA) where: Base-Base interactions energy: -30.780 where: short stacking energy: -30.780 Base-Backbone interact. energy: -0.622 local terms energy: -64.007307 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: 1.558 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: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -340.341322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.341322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.341322 (E_RNA) where: Base-Base interactions energy: -225.122 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.007 local terms energy: -115.212010 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -33.103 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: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -309.171449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.171449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.171449 (E_RNA) where: Base-Base interactions energy: -206.235 where: short stacking energy: -95.620 Base-Backbone interact. energy: -0.030 local terms energy: -102.906659 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -23.965 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: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -314.285020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.285020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285020 (E_RNA) where: Base-Base interactions energy: -210.635 where: short stacking energy: -90.975 Base-Backbone interact. energy: -0.028 local terms energy: -103.621737 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -25.051 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -335.355289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.355289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.355289 (E_RNA) where: Base-Base interactions energy: -230.013 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.035 local terms energy: -105.307975 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -31.692 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: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -278.756708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.756708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.756708 (E_RNA) where: Base-Base interactions energy: -185.957 where: short stacking energy: -86.829 Base-Backbone interact. energy: -0.175 local terms energy: -92.623834 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -21.381 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: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -296.224891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.224891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.224891 (E_RNA) where: Base-Base interactions energy: -193.916 where: short stacking energy: -81.597 Base-Backbone interact. energy: -0.052 local terms energy: -102.257323 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -23.571 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: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -150.489399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.489399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.489399 (E_RNA) where: Base-Base interactions energy: -86.010 where: short stacking energy: -49.927 Base-Backbone interact. energy: 0.195 local terms energy: -64.674243 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -10.729 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: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -209.205617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.205617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.205617 (E_RNA) where: Base-Base interactions energy: -126.526 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.429 local terms energy: -82.250743 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -9.145 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: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -146.459497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.459497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.459497 (E_RNA) where: Base-Base interactions energy: -83.009 where: short stacking energy: -49.975 Base-Backbone interact. energy: -0.259 local terms energy: -63.191529 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -3.451 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -118.864954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.864954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.864954 (E_RNA) where: Base-Base interactions energy: -67.952 where: short stacking energy: -42.884 Base-Backbone interact. energy: -0.278 local terms energy: -50.634281 where: bonds (distance) C4'-P energy: -10.003 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -3.690 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -344.382931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.382931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.382931 (E_RNA) where: Base-Base interactions energy: -234.339 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.092 local terms energy: -109.951905 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -31.312 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: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -313.658434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.658434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.658434 (E_RNA) where: Base-Base interactions energy: -213.363 where: short stacking energy: -105.142 Base-Backbone interact. energy: -0.010 local terms energy: -100.284934 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -31.547 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -325.174773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.174773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.174773 (E_RNA) where: Base-Base interactions energy: -219.082 where: short stacking energy: -99.398 Base-Backbone interact. energy: -0.073 local terms energy: -106.019747 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -31.095 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: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -295.575513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.575513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.575513 (E_RNA) where: Base-Base interactions energy: -206.901 where: short stacking energy: -94.888 Base-Backbone interact. energy: -0.083 local terms energy: -88.591456 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -22.682 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -311.224955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.224955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.224955 (E_RNA) where: Base-Base interactions energy: -207.982 where: short stacking energy: -91.207 Base-Backbone interact. energy: -0.069 local terms energy: -103.174448 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -22.746 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: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -277.465340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.465340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.465340 (E_RNA) where: Base-Base interactions energy: -186.391 where: short stacking energy: -85.161 Base-Backbone interact. energy: -0.064 local terms energy: -91.009873 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -23.997 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: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -225.940117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.940117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.940117 (E_RNA) where: Base-Base interactions energy: -151.559 where: short stacking energy: -78.515 Base-Backbone interact. energy: 1.305 local terms energy: -75.685414 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -11.519 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -20.831 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -139.563805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.563805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.563805 (E_RNA) where: Base-Base interactions energy: -64.437 where: short stacking energy: -40.292 Base-Backbone interact. energy: -0.180 local terms energy: -74.947006 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -1.357 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: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -129.669406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.669406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.669406 (E_RNA) where: Base-Base interactions energy: -57.033 where: short stacking energy: -41.440 Base-Backbone interact. energy: -1.118 local terms energy: -71.518346 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: 1.661 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: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -100.096210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.096210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.096210 (E_RNA) where: Base-Base interactions energy: -42.174 where: short stacking energy: -36.472 Base-Backbone interact. energy: -0.276 local terms energy: -57.645986 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: 0.594 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -334.562912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.562912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.562912 (E_RNA) where: Base-Base interactions energy: -225.908 where: short stacking energy: -102.053 Base-Backbone interact. energy: -0.433 local terms energy: -108.222063 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -25.078 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: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -341.066254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.066254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.066254 (E_RNA) where: Base-Base interactions energy: -225.753 where: short stacking energy: -103.967 Base-Backbone interact. energy: -0.662 local terms energy: -114.651284 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -33.052 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: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -299.571610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.571610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.571610 (E_RNA) where: Base-Base interactions energy: -198.068 where: short stacking energy: -79.827 Base-Backbone interact. energy: 0.334 local terms energy: -101.837105 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -27.413 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -310.500534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.500534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.500534 (E_RNA) where: Base-Base interactions energy: -206.511 where: short stacking energy: -96.129 Base-Backbone interact. energy: -0.272 local terms energy: -103.717251 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -26.208 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -293.477448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.477448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.477448 (E_RNA) where: Base-Base interactions energy: -200.708 where: short stacking energy: -97.663 Base-Backbone interact. energy: -0.106 local terms energy: -92.663278 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -25.999 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -269.380289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.380289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.380289 (E_RNA) where: Base-Base interactions energy: -175.960 where: short stacking energy: -86.790 Base-Backbone interact. energy: -0.089 local terms energy: -93.330397 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -22.482 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: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -209.866553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.866553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.866553 (E_RNA) where: Base-Base interactions energy: -130.411 where: short stacking energy: -73.761 Base-Backbone interact. energy: -0.596 local terms energy: -78.860109 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -16.666 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: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -139.680885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.680885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.680885 (E_RNA) where: Base-Base interactions energy: -58.321 where: short stacking energy: -57.221 Base-Backbone interact. energy: -0.002 local terms energy: -81.358539 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -13.242 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: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -116.697518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.697518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.697518 (E_RNA) where: Base-Base interactions energy: -52.998 where: short stacking energy: -38.973 Base-Backbone interact. energy: -0.286 local terms energy: -63.413875 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -3.376 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: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -100.490571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.490571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.490571 (E_RNA) where: Base-Base interactions energy: -31.017 where: short stacking energy: -19.885 Base-Backbone interact. energy: -0.385 local terms energy: -69.088624 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: 1.081 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: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -353.177939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.177939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.177939 (E_RNA) where: Base-Base interactions energy: -242.046 where: short stacking energy: -115.324 Base-Backbone interact. energy: -0.039 local terms energy: -111.093326 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -32.370 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: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -332.197663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.197663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.197663 (E_RNA) where: Base-Base interactions energy: -226.025 where: short stacking energy: -95.466 Base-Backbone interact. energy: -0.004 local terms energy: -106.168363 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -30.520 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -298.383227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.383227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.383227 (E_RNA) where: Base-Base interactions energy: -190.895 where: short stacking energy: -93.834 Base-Backbone interact. energy: -0.348 local terms energy: -107.140599 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -26.172 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: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -314.062741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.062741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.062741 (E_RNA) where: Base-Base interactions energy: -207.335 where: short stacking energy: -97.615 Base-Backbone interact. energy: -0.018 local terms energy: -106.709675 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -25.775 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: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -297.891678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.891678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.891678 (E_RNA) where: Base-Base interactions energy: -198.096 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.593 local terms energy: -99.203207 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -24.155 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -278.567804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.567804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.567804 (E_RNA) where: Base-Base interactions energy: -184.114 where: short stacking energy: -84.684 Base-Backbone interact. energy: -0.180 local terms energy: -94.273270 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -21.732 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: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -198.023741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.023741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.023741 (E_RNA) where: Base-Base interactions energy: -115.650 where: short stacking energy: -59.575 Base-Backbone interact. energy: 2.420 local terms energy: -84.793788 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -16.292 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -144.787997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.787997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.787997 (E_RNA) where: Base-Base interactions energy: -81.521 where: short stacking energy: -45.374 Base-Backbone interact. energy: -0.250 local terms energy: -63.017848 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -3.775 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -125.163700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.163700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.163700 (E_RNA) where: Base-Base interactions energy: -50.407 where: short stacking energy: -50.407 Base-Backbone interact. energy: -0.107 local terms energy: -74.649521 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -10.942 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -119.947637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.947637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.947637 (E_RNA) where: Base-Base interactions energy: -59.894 where: short stacking energy: -26.378 Base-Backbone interact. energy: 0.122 local terms energy: -60.175945 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: 3.884 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -345.500942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.500942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.500942 (E_RNA) where: Base-Base interactions energy: -232.617 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.009 local terms energy: -112.874543 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -33.484 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: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -337.736101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.736101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.736101 (E_RNA) where: Base-Base interactions energy: -227.385 where: short stacking energy: -97.169 Base-Backbone interact. energy: -0.203 local terms energy: -110.148230 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -26.217 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -305.704157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.704157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.704157 (E_RNA) where: Base-Base interactions energy: -196.704 where: short stacking energy: -86.550 Base-Backbone interact. energy: -0.106 local terms energy: -108.894376 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -26.640 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: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -307.006898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.006898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.006898 (E_RNA) where: Base-Base interactions energy: -213.365 where: short stacking energy: -101.147 Base-Backbone interact. energy: -0.317 local terms energy: -93.324109 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -25.918 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -278.216847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.216847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.216847 (E_RNA) where: Base-Base interactions energy: -179.400 where: short stacking energy: -74.620 Base-Backbone interact. energy: -0.199 local terms energy: -98.618140 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -21.159 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -277.804980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.804980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.804980 (E_RNA) where: Base-Base interactions energy: -190.231 where: short stacking energy: -90.723 Base-Backbone interact. energy: -0.685 local terms energy: -86.888593 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -23.781 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: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -202.286929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.286929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.286929 (E_RNA) where: Base-Base interactions energy: -119.403 where: short stacking energy: -67.990 Base-Backbone interact. energy: 0.147 local terms energy: -83.030520 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -13.817 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -163.107921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.107921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.107921 (E_RNA) where: Base-Base interactions energy: -88.535 where: short stacking energy: -55.308 Base-Backbone interact. energy: -0.144 local terms energy: -74.428844 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -4.706 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: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -110.920074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.920074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.920074 (E_RNA) where: Base-Base interactions energy: -56.213 where: short stacking energy: -44.961 Base-Backbone interact. energy: 0.894 local terms energy: -55.601331 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -3.717 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: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -101.460878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.460878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.460878 (E_RNA) where: Base-Base interactions energy: -46.959 where: short stacking energy: -41.653 Base-Backbone interact. energy: 1.324 local terms energy: -55.825301 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: 2.272 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: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -344.471359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.471359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.471359 (E_RNA) where: Base-Base interactions energy: -226.324 where: short stacking energy: -102.796 Base-Backbone interact. energy: -0.039 local terms energy: -118.109069 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -31.392 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: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -331.172086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.172086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.172086 (E_RNA) where: Base-Base interactions energy: -230.443 where: short stacking energy: -91.169 Base-Backbone interact. energy: -0.047 local terms energy: -100.681407 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -27.533 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: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -318.789262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.789262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.789262 (E_RNA) where: Base-Base interactions energy: -218.329 where: short stacking energy: -91.275 Base-Backbone interact. energy: -0.117 local terms energy: -100.342870 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -22.250 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: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -300.786899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.786899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.786899 (E_RNA) where: Base-Base interactions energy: -199.004 where: short stacking energy: -89.815 Base-Backbone interact. energy: 0.615 local terms energy: -102.397589 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -25.509 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: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -294.061781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.061781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.061781 (E_RNA) where: Base-Base interactions energy: -198.954 where: short stacking energy: -81.144 Base-Backbone interact. energy: -0.114 local terms energy: -94.993669 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -22.213 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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -277.823135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.823135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.823135 (E_RNA) where: Base-Base interactions energy: -186.123 where: short stacking energy: -88.027 Base-Backbone interact. energy: -0.098 local terms energy: -91.602644 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -21.687 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: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -207.661679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.661679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.661679 (E_RNA) where: Base-Base interactions energy: -133.576 where: short stacking energy: -64.073 Base-Backbone interact. energy: -0.178 local terms energy: -73.906940 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -9.227 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: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -170.682084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.682084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.682084 (E_RNA) where: Base-Base interactions energy: -102.652 where: short stacking energy: -48.797 Base-Backbone interact. energy: -0.097 local terms energy: -67.932983 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -5.045 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: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -117.035056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.035056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.035056 (E_RNA) where: Base-Base interactions energy: -41.572 where: short stacking energy: -32.561 Base-Backbone interact. energy: -0.127 local terms energy: -75.335896 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -4.829 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: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -108.816783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.816783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.816783 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -33.792 Base-Backbone interact. energy: -0.661 local terms energy: -68.143032 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -1.401 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: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -345.301249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.301249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.301249 (E_RNA) where: Base-Base interactions energy: -228.505 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.008 local terms energy: -116.788468 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -36.036 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: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -333.693899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.693899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.693899 (E_RNA) where: Base-Base interactions energy: -227.062 where: short stacking energy: -98.188 Base-Backbone interact. energy: -0.226 local terms energy: -106.406032 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -29.586 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -313.397568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.397568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.397568 (E_RNA) where: Base-Base interactions energy: -204.000 where: short stacking energy: -93.313 Base-Backbone interact. energy: -0.059 local terms energy: -109.338526 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -25.625 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: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -289.190241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.190241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.190241 (E_RNA) where: Base-Base interactions energy: -195.747 where: short stacking energy: -78.144 Base-Backbone interact. energy: -0.346 local terms energy: -93.096837 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -21.555 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -300.074403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.074403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.074403 (E_RNA) where: Base-Base interactions energy: -199.470 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.414 local terms energy: -100.190840 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -26.794 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -273.467991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.467991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.467991 (E_RNA) where: Base-Base interactions energy: -174.939 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.936 local terms energy: -97.593503 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -19.972 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: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -216.456975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.456975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.456975 (E_RNA) where: Base-Base interactions energy: -137.900 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.851 local terms energy: -77.705400 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -11.436 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -126.547936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.547936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.547936 (E_RNA) where: Base-Base interactions energy: -61.322 where: short stacking energy: -47.184 Base-Backbone interact. energy: -0.820 local terms energy: -64.405639 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -3.346 tors. eta vs tors. theta energy: -2.958 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: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -130.752412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.752412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.752412 (E_RNA) where: Base-Base interactions energy: -52.490 where: short stacking energy: -52.223 Base-Backbone interact. energy: -0.167 local terms energy: -78.095537 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -8.997 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: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -100.736637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.736637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.736637 (E_RNA) where: Base-Base interactions energy: -43.278 where: short stacking energy: -42.067 Base-Backbone interact. energy: -0.296 local terms energy: -57.162214 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -3.834 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: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -329.937241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.937241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.937241 (E_RNA) where: Base-Base interactions energy: -227.342 where: short stacking energy: -98.382 Base-Backbone interact. energy: -0.086 local terms energy: -102.508951 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -27.588 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: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -341.734020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.734020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.734020 (E_RNA) where: Base-Base interactions energy: -229.968 where: short stacking energy: -109.535 Base-Backbone interact. energy: -0.088 local terms energy: -111.678140 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -31.132 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -296.348303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.348303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.348303 (E_RNA) where: Base-Base interactions energy: -201.228 where: short stacking energy: -81.687 Base-Backbone interact. energy: -0.920 local terms energy: -94.200275 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -16.114 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: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -303.080775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.080775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.080775 (E_RNA) where: Base-Base interactions energy: -204.480 where: short stacking energy: -95.399 Base-Backbone interact. energy: 0.296 local terms energy: -98.897419 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -29.613 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: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -264.579870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.579870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.579870 (E_RNA) where: Base-Base interactions energy: -176.254 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.619 local terms energy: -87.706350 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -17.073 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -290.530326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.530326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.530326 (E_RNA) where: Base-Base interactions energy: -186.146 where: short stacking energy: -101.330 Base-Backbone interact. energy: -0.102 local terms energy: -104.282437 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -27.866 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -220.203499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.203499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.203499 (E_RNA) where: Base-Base interactions energy: -152.298 where: short stacking energy: -60.144 Base-Backbone interact. energy: -0.191 local terms energy: -67.713998 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -14.085 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -133.845602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.845602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.845602 (E_RNA) where: Base-Base interactions energy: -73.158 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.654 local terms energy: -60.032958 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -0.378 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: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -99.359858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.359858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.359858 (E_RNA) where: Base-Base interactions energy: -50.473 where: short stacking energy: -37.770 Base-Backbone interact. energy: 0.731 local terms energy: -49.617881 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: 3.569 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -98.939737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.939737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.939737 (E_RNA) where: Base-Base interactions energy: -40.807 where: short stacking energy: -31.683 Base-Backbone interact. energy: 2.024 local terms energy: -60.156686 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -2.706 tors. eta vs tors. theta energy: -4.965 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: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -337.758271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.758271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.758271 (E_RNA) where: Base-Base interactions energy: -236.837 where: short stacking energy: -91.368 Base-Backbone interact. energy: -1.617 local terms energy: -99.304862 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -22.309 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: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -342.954450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.954450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.954450 (E_RNA) where: Base-Base interactions energy: -222.997 where: short stacking energy: -105.048 Base-Backbone interact. energy: -0.486 local terms energy: -119.471584 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -33.783 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: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -307.494256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.494256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.494256 (E_RNA) where: Base-Base interactions energy: -204.929 where: short stacking energy: -103.623 Base-Backbone interact. energy: -0.131 local terms energy: -102.434448 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -29.329 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: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -313.496110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.496110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.496110 (E_RNA) where: Base-Base interactions energy: -207.003 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.137 local terms energy: -106.356359 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -30.467 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -274.372529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.372529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.372529 (E_RNA) where: Base-Base interactions energy: -179.062 where: short stacking energy: -87.059 Base-Backbone interact. energy: -0.343 local terms energy: -94.967359 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -18.858 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -275.028042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.028042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.028042 (E_RNA) where: Base-Base interactions energy: -189.900 where: short stacking energy: -77.246 Base-Backbone interact. energy: -0.139 local terms energy: -84.989295 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -16.314 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: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -254.454631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.454631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.454631 (E_RNA) where: Base-Base interactions energy: -162.498 where: short stacking energy: -72.616 Base-Backbone interact. energy: -2.009 local terms energy: -89.947303 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -17.739 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: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -126.317279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.317279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.317279 (E_RNA) where: Base-Base interactions energy: -72.322 where: short stacking energy: -56.385 Base-Backbone interact. energy: -0.388 local terms energy: -53.607120 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -6.454 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -5.653 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -113.320732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.320732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.320732 (E_RNA) where: Base-Base interactions energy: -42.280 where: short stacking energy: -28.038 Base-Backbone interact. energy: -2.276 local terms energy: -68.764705 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -1.986 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -97.168215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.168215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.168215 (E_RNA) where: Base-Base interactions energy: -43.370 where: short stacking energy: -39.511 Base-Backbone interact. energy: -0.223 local terms energy: -53.575258 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: 1.523 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: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -344.398027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.398027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.398027 (E_RNA) where: Base-Base interactions energy: -232.045 where: short stacking energy: -112.771 Base-Backbone interact. energy: -0.045 local terms energy: -112.308142 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -30.830 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -324.603759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.603759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.603759 (E_RNA) where: Base-Base interactions energy: -223.933 where: short stacking energy: -92.547 Base-Backbone interact. energy: -0.717 local terms energy: -99.953426 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -26.243 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -322.804407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.804407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.804407 (E_RNA) where: Base-Base interactions energy: -218.248 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.191 local terms energy: -104.365810 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -28.478 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: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -303.046691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.046691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.046691 (E_RNA) where: Base-Base interactions energy: -198.325 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.927 local terms energy: -103.794313 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -25.088 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -286.861674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.861674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.861674 (E_RNA) where: Base-Base interactions energy: -189.439 where: short stacking energy: -93.534 Base-Backbone interact. energy: -0.558 local terms energy: -96.864845 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -28.373 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: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -261.023090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.023090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.023090 (E_RNA) where: Base-Base interactions energy: -167.301 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.409 local terms energy: -93.312544 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -17.221 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: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -258.873768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.873768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.873768 (E_RNA) where: Base-Base interactions energy: -173.372 where: short stacking energy: -85.570 Base-Backbone interact. energy: 1.000 local terms energy: -86.501005 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -22.033 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: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -110.169865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.169865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.169865 (E_RNA) where: Base-Base interactions energy: -50.501 where: short stacking energy: -50.501 Base-Backbone interact. energy: 0.413 local terms energy: -60.082628 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -0.609 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -114.748811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.748811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.748811 (E_RNA) where: Base-Base interactions energy: -54.901 where: short stacking energy: -46.569 Base-Backbone interact. energy: -0.001 local terms energy: -59.846874 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -5.201 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: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -111.246195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.246195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.246195 (E_RNA) where: Base-Base interactions energy: -42.676 where: short stacking energy: -41.033 Base-Backbone interact. energy: -0.363 local terms energy: -68.206695 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -5.944 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -340.106775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.106775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.106775 (E_RNA) where: Base-Base interactions energy: -228.304 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.080 local terms energy: -111.722885 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -29.722 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: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -327.153669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.153669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.153669 (E_RNA) where: Base-Base interactions energy: -222.735 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.801 local terms energy: -103.617695 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -25.899 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: 445 Temperature: 1.000000 Total energy: -328.496467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.496467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.496467 (E_RNA) where: Base-Base interactions energy: -231.505 where: short stacking energy: -89.373 Base-Backbone interact. energy: -0.388 local terms energy: -96.603284 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -21.767 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: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -280.411116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.411116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.411116 (E_RNA) where: Base-Base interactions energy: -185.596 where: short stacking energy: -86.247 Base-Backbone interact. energy: -0.111 local terms energy: -94.704113 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -26.758 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: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -268.821591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.821591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.821591 (E_RNA) where: Base-Base interactions energy: -177.029 where: short stacking energy: -66.936 Base-Backbone interact. energy: -0.174 local terms energy: -91.618564 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -14.675 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: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -278.557078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.557078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.557078 (E_RNA) where: Base-Base interactions energy: -191.511 where: short stacking energy: -76.872 Base-Backbone interact. energy: -0.257 local terms energy: -86.789013 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -16.923 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -233.626751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.626751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.626751 (E_RNA) where: Base-Base interactions energy: -144.724 where: short stacking energy: -67.495 Base-Backbone interact. energy: -0.026 local terms energy: -88.876197 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -21.568 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -104.853019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.853019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.853019 (E_RNA) where: Base-Base interactions energy: -52.096 where: short stacking energy: -46.765 Base-Backbone interact. energy: -0.202 local terms energy: -52.554777 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -2.336 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -117.219201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.219201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.219201 (E_RNA) where: Base-Base interactions energy: -45.274 where: short stacking energy: -35.128 Base-Backbone interact. energy: -0.080 local terms energy: -71.865296 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -5.000 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: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -125.539972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.539972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.539972 (E_RNA) where: Base-Base interactions energy: -69.539 where: short stacking energy: -38.583 Base-Backbone interact. energy: -0.059 local terms energy: -55.941926 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -9.628 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -4.184 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: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -347.873534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.873534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.873534 (E_RNA) where: Base-Base interactions energy: -244.675 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.062 local terms energy: -103.136743 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -27.947 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: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -315.971865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.971865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.971865 (E_RNA) where: Base-Base interactions energy: -211.350 where: short stacking energy: -102.781 Base-Backbone interact. energy: 0.868 local terms energy: -105.490279 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -28.941 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: 446 Temperature: 1.000000 Total energy: -331.524062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.524062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.524062 (E_RNA) where: Base-Base interactions energy: -223.347 where: short stacking energy: -94.301 Base-Backbone interact. energy: -0.192 local terms energy: -107.984780 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -28.311 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: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -294.628353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.628353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.628353 (E_RNA) where: Base-Base interactions energy: -196.656 where: short stacking energy: -93.164 Base-Backbone interact. energy: 0.096 local terms energy: -98.067846 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -27.145 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: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -286.096059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.096059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.096059 (E_RNA) where: Base-Base interactions energy: -182.653 where: short stacking energy: -81.018 Base-Backbone interact. energy: -0.797 local terms energy: -102.646045 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -23.272 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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -278.806782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.806782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.806782 (E_RNA) where: Base-Base interactions energy: -182.634 where: short stacking energy: -95.568 Base-Backbone interact. energy: -1.257 local terms energy: -94.915005 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -26.214 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: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -184.057526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.057526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.057526 (E_RNA) where: Base-Base interactions energy: -108.340 where: short stacking energy: -51.282 Base-Backbone interact. energy: -0.433 local terms energy: -75.284329 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -4.682 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: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -140.356730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.356730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.356730 (E_RNA) where: Base-Base interactions energy: -72.690 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.926 local terms energy: -66.741078 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -8.507 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -109.762927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.762927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.762927 (E_RNA) where: Base-Base interactions energy: -40.553 where: short stacking energy: -40.553 Base-Backbone interact. energy: -0.293 local terms energy: -68.916193 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -5.535 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: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -120.377849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.377849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.377849 (E_RNA) where: Base-Base interactions energy: -55.166 where: short stacking energy: -29.138 Base-Backbone interact. energy: -0.856 local terms energy: -64.355163 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: 2.050 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: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -351.649214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.649214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.649214 (E_RNA) where: Base-Base interactions energy: -237.669 where: short stacking energy: -112.702 Base-Backbone interact. energy: 1.389 local terms energy: -115.368865 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -33.240 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -346.509887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.509887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.509887 (E_RNA) where: Base-Base interactions energy: -231.544 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.013 local terms energy: -114.953195 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -31.861 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -319.878826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.878826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.878826 (E_RNA) where: Base-Base interactions energy: -220.546 where: short stacking energy: -99.089 Base-Backbone interact. energy: -0.073 local terms energy: -99.259410 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -27.078 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -294.606727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.606727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.606727 (E_RNA) where: Base-Base interactions energy: -196.181 where: short stacking energy: -95.836 Base-Backbone interact. energy: -0.099 local terms energy: -98.327226 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -24.178 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: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -289.064154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.064154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.064154 (E_RNA) where: Base-Base interactions energy: -193.358 where: short stacking energy: -96.577 Base-Backbone interact. energy: -0.005 local terms energy: -95.700823 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -25.064 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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -290.201289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.201289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.201289 (E_RNA) where: Base-Base interactions energy: -191.481 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.292 local terms energy: -98.427842 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -24.508 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: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -199.533864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.533864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.533864 (E_RNA) where: Base-Base interactions energy: -122.755 where: short stacking energy: -66.857 Base-Backbone interact. energy: -0.397 local terms energy: -76.381361 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -5.651 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -143.835230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.835230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.835230 (E_RNA) where: Base-Base interactions energy: -78.905 where: short stacking energy: -45.413 Base-Backbone interact. energy: -0.107 local terms energy: -64.822750 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -2.438 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: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -116.196774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.196774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.196774 (E_RNA) where: Base-Base interactions energy: -59.482 where: short stacking energy: -49.963 Base-Backbone interact. energy: 2.530 local terms energy: -59.244602 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -3.681 tors. eta vs tors. theta energy: -0.456 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: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -112.091701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.091701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.091701 (E_RNA) where: Base-Base interactions energy: -39.398 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.096 local terms energy: -72.597708 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -0.250 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: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -337.642022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.642022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.642022 (E_RNA) where: Base-Base interactions energy: -228.391 where: short stacking energy: -102.176 Base-Backbone interact. energy: -0.001 local terms energy: -109.250405 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -30.591 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -344.876121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.876121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.876121 (E_RNA) where: Base-Base interactions energy: -225.915 where: short stacking energy: -105.364 Base-Backbone interact. energy: -0.051 local terms energy: -118.910346 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -32.779 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -311.703718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.703718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.703718 (E_RNA) where: Base-Base interactions energy: -205.114 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.832 local terms energy: -105.756821 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -25.571 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: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -285.144908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.144908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.144908 (E_RNA) where: Base-Base interactions energy: -187.932 where: short stacking energy: -92.893 Base-Backbone interact. energy: -0.711 local terms energy: -96.501472 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -26.041 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: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -290.670763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.670763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.670763 (E_RNA) where: Base-Base interactions energy: -188.922 where: short stacking energy: -99.108 Base-Backbone interact. energy: -2.020 local terms energy: -99.728389 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -23.902 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: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -266.087017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.087017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.087017 (E_RNA) where: Base-Base interactions energy: -175.553 where: short stacking energy: -78.653 Base-Backbone interact. energy: -0.042 local terms energy: -90.491347 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -20.347 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -212.306960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.306960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.306960 (E_RNA) where: Base-Base interactions energy: -140.671 where: short stacking energy: -55.617 Base-Backbone interact. energy: -0.307 local terms energy: -71.329148 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -12.618 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: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -115.050280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.050280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.050280 (E_RNA) where: Base-Base interactions energy: -46.915 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.187 local terms energy: -67.948151 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -9.245 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -5.484 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: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -111.182914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.182914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.182914 (E_RNA) where: Base-Base interactions energy: -40.993 where: short stacking energy: -34.483 Base-Backbone interact. energy: -0.381 local terms energy: -69.808608 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -6.101 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -125.641173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.641173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.641173 (E_RNA) where: Base-Base interactions energy: -54.106 where: short stacking energy: -37.077 Base-Backbone interact. energy: 0.064 local terms energy: -71.599147 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -7.020 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: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -337.604398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.604398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.604398 (E_RNA) where: Base-Base interactions energy: -232.203 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.791 local terms energy: -104.610737 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -25.281 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: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -339.725941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.725941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.725941 (E_RNA) where: Base-Base interactions energy: -225.359 where: short stacking energy: -107.077 Base-Backbone interact. energy: -0.631 local terms energy: -113.735873 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -33.634 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -309.055421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.055421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.055421 (E_RNA) where: Base-Base interactions energy: -202.754 where: short stacking energy: -100.874 Base-Backbone interact. energy: -1.230 local terms energy: -105.071386 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -28.705 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: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -292.932475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.932475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.932475 (E_RNA) where: Base-Base interactions energy: -204.253 where: short stacking energy: -97.584 Base-Backbone interact. energy: -0.009 local terms energy: -88.670130 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -26.115 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: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -289.426733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.426733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.426733 (E_RNA) where: Base-Base interactions energy: -199.920 where: short stacking energy: -91.990 Base-Backbone interact. energy: -1.724 local terms energy: -87.783151 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -23.652 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: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -250.787939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.787939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.787939 (E_RNA) where: Base-Base interactions energy: -154.181 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.785 local terms energy: -95.821881 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -22.171 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: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -226.273988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.273988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.273988 (E_RNA) where: Base-Base interactions energy: -153.056 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.077 local terms energy: -73.140677 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -8.196 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: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -130.245449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.245449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.245449 (E_RNA) where: Base-Base interactions energy: -56.596 where: short stacking energy: -51.551 Base-Backbone interact. energy: -0.008 local terms energy: -73.641476 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -10.034 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -102.406397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.406397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.406397 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -38.886 Base-Backbone interact. energy: -1.460 local terms energy: -61.562257 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -0.534 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: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -115.623002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.623002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.623002 (E_RNA) where: Base-Base interactions energy: -44.077 where: short stacking energy: -45.312 Base-Backbone interact. energy: 1.890 local terms energy: -73.436082 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -2.868 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -336.828130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.828130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.828130 (E_RNA) where: Base-Base interactions energy: -226.544 where: short stacking energy: -100.351 Base-Backbone interact. energy: 0.505 local terms energy: -110.789720 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -30.130 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -339.509931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.509931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.509931 (E_RNA) where: Base-Base interactions energy: -227.677 where: short stacking energy: -102.524 Base-Backbone interact. energy: -0.012 local terms energy: -111.821247 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -28.568 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -302.789812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.789812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.789812 (E_RNA) where: Base-Base interactions energy: -202.642 where: short stacking energy: -87.410 Base-Backbone interact. energy: -0.435 local terms energy: -99.712275 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -18.903 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: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -314.253017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.253017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.253017 (E_RNA) where: Base-Base interactions energy: -209.937 where: short stacking energy: -97.885 Base-Backbone interact. energy: -0.189 local terms energy: -104.126725 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -27.024 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: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -296.618237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.618237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.618237 (E_RNA) where: Base-Base interactions energy: -202.869 where: short stacking energy: -88.455 Base-Backbone interact. energy: -0.215 local terms energy: -93.534876 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -25.781 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: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -246.352465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.352465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.352465 (E_RNA) where: Base-Base interactions energy: -154.701 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.273 local terms energy: -91.377575 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -16.521 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: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -254.632926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.632926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.632926 (E_RNA) where: Base-Base interactions energy: -170.862 where: short stacking energy: -69.433 Base-Backbone interact. energy: 0.025 local terms energy: -83.795736 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -14.044 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: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -114.652618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.652618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.652618 (E_RNA) where: Base-Base interactions energy: -45.206 where: short stacking energy: -41.342 Base-Backbone interact. energy: -0.612 local terms energy: -68.834662 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -4.654 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -119.932307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.932307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.932307 (E_RNA) where: Base-Base interactions energy: -47.951 where: short stacking energy: -47.951 Base-Backbone interact. energy: -0.149 local terms energy: -71.832754 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -5.513 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: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -109.063627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.063627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.063627 (E_RNA) where: Base-Base interactions energy: -42.371 where: short stacking energy: -40.152 Base-Backbone interact. energy: 0.193 local terms energy: -66.885877 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -4.456 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: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -340.917596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.917596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.917596 (E_RNA) where: Base-Base interactions energy: -233.415 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.544 local terms energy: -106.958952 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -25.629 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -325.614154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.614154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.614154 (E_RNA) where: Base-Base interactions energy: -220.379 where: short stacking energy: -95.045 Base-Backbone interact. energy: -0.722 local terms energy: -104.513664 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -25.453 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: 451 Temperature: 1.000000 Total energy: -318.502135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.502135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.502135 (E_RNA) where: Base-Base interactions energy: -213.359 where: short stacking energy: -95.874 Base-Backbone interact. energy: -0.018 local terms energy: -105.125852 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -28.295 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: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -312.093545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.093545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.093545 (E_RNA) where: Base-Base interactions energy: -213.075 where: short stacking energy: -96.027 Base-Backbone interact. energy: -0.476 local terms energy: -98.542855 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -24.229 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -290.315557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.315557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.315557 (E_RNA) where: Base-Base interactions energy: -186.369 where: short stacking energy: -87.085 Base-Backbone interact. energy: -0.968 local terms energy: -102.978701 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -25.701 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: 451 Temperature: 1.150000 Total energy: -282.357596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.357596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.357596 (E_RNA) where: Base-Base interactions energy: -184.719 where: short stacking energy: -85.469 Base-Backbone interact. energy: -0.620 local terms energy: -97.018551 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -22.510 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: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -247.499625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.499625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.499625 (E_RNA) where: Base-Base interactions energy: -155.705 where: short stacking energy: -74.016 Base-Backbone interact. energy: -1.532 local terms energy: -90.262585 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -14.132 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -122.310451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.310451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.310451 (E_RNA) where: Base-Base interactions energy: -59.509 where: short stacking energy: -42.026 Base-Backbone interact. energy: -0.095 local terms energy: -62.705724 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -2.440 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: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -105.859984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.859984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.859984 (E_RNA) where: Base-Base interactions energy: -40.996 where: short stacking energy: -32.279 Base-Backbone interact. energy: -0.383 local terms energy: -64.481318 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -2.744 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -102.952018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.952018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.952018 (E_RNA) where: Base-Base interactions energy: -50.885 where: short stacking energy: -47.393 Base-Backbone interact. energy: 2.664 local terms energy: -54.730603 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -2.079 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: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -335.162369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.162369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.162369 (E_RNA) where: Base-Base interactions energy: -225.139 where: short stacking energy: -99.915 Base-Backbone interact. energy: -0.762 local terms energy: -109.260916 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -26.827 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: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -331.631270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.631270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.631270 (E_RNA) where: Base-Base interactions energy: -231.593 where: short stacking energy: -92.038 Base-Backbone interact. energy: -1.051 local terms energy: -98.986973 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -22.420 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -319.520214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.520214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.520214 (E_RNA) where: Base-Base interactions energy: -211.014 where: short stacking energy: -91.771 Base-Backbone interact. energy: -0.011 local terms energy: -108.495107 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -29.281 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -304.454510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.454510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.454510 (E_RNA) where: Base-Base interactions energy: -210.840 where: short stacking energy: -91.931 Base-Backbone interact. energy: -0.284 local terms energy: -93.330145 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -24.749 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: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -283.063536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.063536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.063536 (E_RNA) where: Base-Base interactions energy: -187.761 where: short stacking energy: -88.188 Base-Backbone interact. energy: -0.006 local terms energy: -95.296164 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -25.217 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: 452 Temperature: 1.150000 Total energy: -276.722508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.722508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.722508 (E_RNA) where: Base-Base interactions energy: -185.485 where: short stacking energy: -81.383 Base-Backbone interact. energy: -0.429 local terms energy: -90.809038 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -25.502 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: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -253.821060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.821060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.821060 (E_RNA) where: Base-Base interactions energy: -163.425 where: short stacking energy: -73.785 Base-Backbone interact. energy: -1.385 local terms energy: -89.011241 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -18.910 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: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -129.671151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.671151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.671151 (E_RNA) where: Base-Base interactions energy: -56.604 where: short stacking energy: -53.437 Base-Backbone interact. energy: -0.497 local terms energy: -72.569807 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -6.467 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -119.263633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.263633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.263633 (E_RNA) where: Base-Base interactions energy: -52.158 where: short stacking energy: -43.190 Base-Backbone interact. energy: -1.176 local terms energy: -65.929886 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -4.888 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -119.685258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.685258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.685258 (E_RNA) where: Base-Base interactions energy: -40.557 where: short stacking energy: -36.199 Base-Backbone interact. energy: 1.438 local terms energy: -80.566434 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -7.289 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: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -335.733490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.733490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.733490 (E_RNA) where: Base-Base interactions energy: -226.017 where: short stacking energy: -97.215 Base-Backbone interact. energy: -0.681 local terms energy: -109.035668 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -27.544 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -323.355889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.355889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.355889 (E_RNA) where: Base-Base interactions energy: -218.514 where: short stacking energy: -92.244 Base-Backbone interact. energy: -0.658 local terms energy: -104.183793 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -25.775 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -315.428765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.428765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.428765 (E_RNA) where: Base-Base interactions energy: -215.178 where: short stacking energy: -84.660 Base-Backbone interact. energy: 1.265 local terms energy: -101.516190 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -21.047 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: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -301.287692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.287692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.287692 (E_RNA) where: Base-Base interactions energy: -212.960 where: short stacking energy: -92.069 Base-Backbone interact. energy: 0.245 local terms energy: -88.571741 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -21.157 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: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -279.877903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.877903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.877903 (E_RNA) where: Base-Base interactions energy: -189.231 where: short stacking energy: -85.615 Base-Backbone interact. energy: -0.083 local terms energy: -90.563404 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -25.164 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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -276.049038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.049038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.049038 (E_RNA) where: Base-Base interactions energy: -193.421 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.015 local terms energy: -82.612553 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -21.839 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: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -277.520845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.520845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.520845 (E_RNA) where: Base-Base interactions energy: -191.059 where: short stacking energy: -85.471 Base-Backbone interact. energy: -1.247 local terms energy: -85.215236 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -22.755 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: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -120.082767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.082767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.082767 (E_RNA) where: Base-Base interactions energy: -51.675 where: short stacking energy: -43.494 Base-Backbone interact. energy: -0.725 local terms energy: -67.682246 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -5.027 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: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -101.684458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.684458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.684458 (E_RNA) where: Base-Base interactions energy: -44.115 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.133 local terms energy: -57.437168 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -2.852 tors. eta vs tors. theta energy: -5.952 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: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -122.304064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.304064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.304064 (E_RNA) where: Base-Base interactions energy: -72.270 where: short stacking energy: -42.489 Base-Backbone interact. energy: -0.821 local terms energy: -49.213178 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: 1.410 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: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -338.122682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.122682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.122682 (E_RNA) where: Base-Base interactions energy: -224.168 where: short stacking energy: -93.143 Base-Backbone interact. energy: -0.032 local terms energy: -113.922757 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -29.277 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -321.080101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.080101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.080101 (E_RNA) where: Base-Base interactions energy: -217.780 where: short stacking energy: -98.946 Base-Backbone interact. energy: -0.091 local terms energy: -103.209104 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -26.064 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: 454 Temperature: 1.000000 Total energy: -316.127261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.127261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.127261 (E_RNA) where: Base-Base interactions energy: -213.065 where: short stacking energy: -94.660 Base-Backbone interact. energy: -0.077 local terms energy: -102.984446 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -26.554 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -303.767305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.767305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.767305 (E_RNA) where: Base-Base interactions energy: -203.523 where: short stacking energy: -96.084 Base-Backbone interact. energy: -0.016 local terms energy: -100.228462 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -24.131 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -298.913649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.913649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.913649 (E_RNA) where: Base-Base interactions energy: -198.988 where: short stacking energy: -97.354 Base-Backbone interact. energy: 1.740 local terms energy: -101.665461 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -30.156 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -274.706888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.706888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706888 (E_RNA) where: Base-Base interactions energy: -191.087 where: short stacking energy: -84.524 Base-Backbone interact. energy: 0.351 local terms energy: -83.970548 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -17.990 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: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -254.742280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.742280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.742280 (E_RNA) where: Base-Base interactions energy: -166.714 where: short stacking energy: -81.773 Base-Backbone interact. energy: -0.005 local terms energy: -88.022317 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -20.284 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: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -122.542564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.542564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.542564 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -44.467 Base-Backbone interact. energy: -0.213 local terms energy: -77.862487 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -8.364 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -134.340152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.340152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.340152 (E_RNA) where: Base-Base interactions energy: -60.072 where: short stacking energy: -39.131 Base-Backbone interact. energy: -0.491 local terms energy: -73.776966 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -9.883 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: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -109.505403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.505403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.505403 (E_RNA) where: Base-Base interactions energy: -51.254 where: short stacking energy: -45.213 Base-Backbone interact. energy: -0.755 local terms energy: -57.496149 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -2.068 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: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -330.561266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.561266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.561266 (E_RNA) where: Base-Base interactions energy: -234.694 where: short stacking energy: -95.869 Base-Backbone interact. energy: -0.167 local terms energy: -95.699651 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -26.922 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: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -331.842299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.842299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.842299 (E_RNA) where: Base-Base interactions energy: -224.324 where: short stacking energy: -105.215 Base-Backbone interact. energy: -0.014 local terms energy: -107.504796 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -31.491 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -305.928523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.928523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.928523 (E_RNA) where: Base-Base interactions energy: -204.307 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.056 local terms energy: -101.565110 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -25.424 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -304.738549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.738549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.738549 (E_RNA) where: Base-Base interactions energy: -203.008 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.329 local terms energy: -101.400592 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -26.359 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -299.388643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.388643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.388643 (E_RNA) where: Base-Base interactions energy: -198.638 where: short stacking energy: -89.498 Base-Backbone interact. energy: -1.430 local terms energy: -99.320820 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -26.484 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -279.727164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.727164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.727164 (E_RNA) where: Base-Base interactions energy: -191.283 where: short stacking energy: -88.061 Base-Backbone interact. energy: -0.039 local terms energy: -88.404735 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -20.248 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -253.812670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.812670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.812670 (E_RNA) where: Base-Base interactions energy: -169.182 where: short stacking energy: -79.011 Base-Backbone interact. energy: -1.626 local terms energy: -83.004634 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -25.193 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -180.414929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.414929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.414929 (E_RNA) where: Base-Base interactions energy: -105.127 where: short stacking energy: -57.855 Base-Backbone interact. energy: -0.415 local terms energy: -74.872880 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -7.650 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: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -110.388769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.388769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.388769 (E_RNA) where: Base-Base interactions energy: -45.528 where: short stacking energy: -40.000 Base-Backbone interact. energy: -0.292 local terms energy: -64.568517 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -2.828 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -116.304282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.304282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.304282 (E_RNA) where: Base-Base interactions energy: -50.538 where: short stacking energy: -48.511 Base-Backbone interact. energy: 1.100 local terms energy: -66.865940 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -5.071 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -335.571221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.571221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.571221 (E_RNA) where: Base-Base interactions energy: -227.904 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.704 local terms energy: -106.962925 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -29.745 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -325.256875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.256875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.256875 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.265 local terms energy: -107.325702 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -29.130 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -317.953281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.953281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.953281 (E_RNA) where: Base-Base interactions energy: -226.094 where: short stacking energy: -82.626 Base-Backbone interact. energy: -0.095 local terms energy: -91.763893 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -20.068 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -309.225156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.225156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.225156 (E_RNA) where: Base-Base interactions energy: -214.649 where: short stacking energy: -88.810 Base-Backbone interact. energy: -0.031 local terms energy: -94.545992 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -23.168 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: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -303.434251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.434251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.434251 (E_RNA) where: Base-Base interactions energy: -201.730 where: short stacking energy: -92.529 Base-Backbone interact. energy: -0.582 local terms energy: -101.122321 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -24.799 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: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -286.219481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.219481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.219481 (E_RNA) where: Base-Base interactions energy: -192.672 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.032 local terms energy: -93.515758 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -17.589 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -248.909145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.909145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.909145 (E_RNA) where: Base-Base interactions energy: -162.192 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.829 local terms energy: -85.887874 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -22.485 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: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -194.228344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.228344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.228344 (E_RNA) where: Base-Base interactions energy: -107.730 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.306 local terms energy: -86.192200 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -13.819 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -115.004120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.004120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.004120 (E_RNA) where: Base-Base interactions energy: -43.428 where: short stacking energy: -41.784 Base-Backbone interact. energy: -1.131 local terms energy: -70.445073 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -4.242 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: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -106.604795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.604795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.604795 (E_RNA) where: Base-Base interactions energy: -49.486 where: short stacking energy: -36.822 Base-Backbone interact. energy: -0.309 local terms energy: -56.809399 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -0.161 tors. eta vs tors. theta energy: 1.123 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -338.696950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.696950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.696950 (E_RNA) where: Base-Base interactions energy: -227.807 where: short stacking energy: -109.776 Base-Backbone interact. energy: -0.076 local terms energy: -110.813932 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -30.035 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: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -311.234422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.234422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.234422 (E_RNA) where: Base-Base interactions energy: -212.616 where: short stacking energy: -94.165 Base-Backbone interact. energy: -0.924 local terms energy: -97.694699 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -22.664 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -328.754453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.754453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.754453 (E_RNA) where: Base-Base interactions energy: -223.868 where: short stacking energy: -96.099 Base-Backbone interact. energy: 0.041 local terms energy: -104.927345 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -27.957 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: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -302.680627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.680627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.680627 (E_RNA) where: Base-Base interactions energy: -208.653 where: short stacking energy: -89.597 Base-Backbone interact. energy: -0.826 local terms energy: -93.201200 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -26.604 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: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -296.346355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.346355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.346355 (E_RNA) where: Base-Base interactions energy: -210.232 where: short stacking energy: -102.437 Base-Backbone interact. energy: -0.536 local terms energy: -85.578535 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -22.725 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: 457 Temperature: 1.150000 Total energy: -253.714237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.714237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.714237 (E_RNA) where: Base-Base interactions energy: -163.589 where: short stacking energy: -83.962 Base-Backbone interact. energy: -0.237 local terms energy: -89.887447 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -11.739 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -280.831184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.831184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.831184 (E_RNA) where: Base-Base interactions energy: -196.215 where: short stacking energy: -89.580 Base-Backbone interact. energy: -0.007 local terms energy: -84.609077 where: bonds (distance) C4'-P energy: -7.990 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -26.073 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -198.094663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.094663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.094663 (E_RNA) where: Base-Base interactions energy: -120.484 where: short stacking energy: -59.921 Base-Backbone interact. energy: -0.251 local terms energy: -77.359236 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -10.212 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -109.813943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.813943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.813943 (E_RNA) where: Base-Base interactions energy: -50.650 where: short stacking energy: -48.758 Base-Backbone interact. energy: -0.062 local terms energy: -59.101394 where: bonds (distance) C4'-P energy: -9.230 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -7.315 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: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -101.469870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.469870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.469870 (E_RNA) where: Base-Base interactions energy: -51.196 where: short stacking energy: -37.714 Base-Backbone interact. energy: 1.810 local terms energy: -52.084067 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -2.928 tors. eta vs tors. theta energy: 3.017 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: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -341.063381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.063381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.063381 (E_RNA) where: Base-Base interactions energy: -235.182 where: short stacking energy: -103.645 Base-Backbone interact. energy: -0.463 local terms energy: -105.418707 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -30.713 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: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -318.110998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.110998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.110998 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.416 local terms energy: -108.889007 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -26.453 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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -330.701276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.701276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.701276 (E_RNA) where: Base-Base interactions energy: -226.095 where: short stacking energy: -100.337 Base-Backbone interact. energy: 0.774 local terms energy: -105.379944 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -32.984 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: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -305.041163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.041163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.041163 (E_RNA) where: Base-Base interactions energy: -208.260 where: short stacking energy: -91.104 Base-Backbone interact. energy: -0.111 local terms energy: -96.670478 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -25.077 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -261.595587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.595587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.595587 (E_RNA) where: Base-Base interactions energy: -160.146 where: short stacking energy: -80.559 Base-Backbone interact. energy: -0.990 local terms energy: -100.459894 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -18.752 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -276.904378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.904378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.904378 (E_RNA) where: Base-Base interactions energy: -192.600 where: short stacking energy: -84.346 Base-Backbone interact. energy: -0.028 local terms energy: -84.276437 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -22.521 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -274.059904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.059904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.059904 (E_RNA) where: Base-Base interactions energy: -182.561 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.036 local terms energy: -91.462441 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -27.455 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -187.916751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.916751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.916751 (E_RNA) where: Base-Base interactions energy: -104.453 where: short stacking energy: -53.501 Base-Backbone interact. energy: -0.264 local terms energy: -83.199826 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -14.517 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: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -121.287350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.287350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.287350 (E_RNA) where: Base-Base interactions energy: -57.700 where: short stacking energy: -54.681 Base-Backbone interact. energy: -1.084 local terms energy: -62.503481 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -2.940 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -95.169614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.169614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.169614 (E_RNA) where: Base-Base interactions energy: -31.402 where: short stacking energy: -29.242 Base-Backbone interact. energy: -0.546 local terms energy: -63.221592 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: 1.974 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: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -340.149292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.149292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.149292 (E_RNA) where: Base-Base interactions energy: -232.046 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.002 local terms energy: -108.101373 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -32.019 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: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -321.591312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.591312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.591312 (E_RNA) where: Base-Base interactions energy: -217.031 where: short stacking energy: -99.965 Base-Backbone interact. energy: -1.072 local terms energy: -103.488769 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -27.037 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: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -315.168193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.168193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.168193 (E_RNA) where: Base-Base interactions energy: -214.366 where: short stacking energy: -99.432 Base-Backbone interact. energy: -0.744 local terms energy: -100.058634 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -26.106 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: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -309.249956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.249956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.249956 (E_RNA) where: Base-Base interactions energy: -200.524 where: short stacking energy: -88.047 Base-Backbone interact. energy: -0.668 local terms energy: -108.057279 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -26.284 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -284.723101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.723101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.723101 (E_RNA) where: Base-Base interactions energy: -194.199 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.180 local terms energy: -90.344109 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -21.116 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: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -283.787693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.787693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.787693 (E_RNA) where: Base-Base interactions energy: -183.489 where: short stacking energy: -92.465 Base-Backbone interact. energy: 0.476 local terms energy: -100.774576 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -25.807 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: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -234.491341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.491341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.491341 (E_RNA) where: Base-Base interactions energy: -142.173 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.166 local terms energy: -92.151502 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -19.997 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: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -194.199044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.199044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.199044 (E_RNA) where: Base-Base interactions energy: -114.846 where: short stacking energy: -57.483 Base-Backbone interact. energy: -0.575 local terms energy: -78.778615 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -9.749 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: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -107.862351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.862351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.862351 (E_RNA) where: Base-Base interactions energy: -37.003 where: short stacking energy: -37.003 Base-Backbone interact. energy: 0.797 local terms energy: -71.655832 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -3.036 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: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -108.226992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.226992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.226992 (E_RNA) where: Base-Base interactions energy: -56.779 where: short stacking energy: -40.890 Base-Backbone interact. energy: -0.432 local terms energy: -51.016558 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -1.045 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -306.497088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.497088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.497088 (E_RNA) where: Base-Base interactions energy: -212.097 where: short stacking energy: -92.668 Base-Backbone interact. energy: -0.128 local terms energy: -94.271470 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -26.475 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: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -337.480590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.480590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.480590 (E_RNA) where: Base-Base interactions energy: -234.633 where: short stacking energy: -99.213 Base-Backbone interact. energy: -0.031 local terms energy: -102.816469 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -29.272 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: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -318.631194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.631194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.631194 (E_RNA) where: Base-Base interactions energy: -210.469 where: short stacking energy: -92.914 Base-Backbone interact. energy: -1.032 local terms energy: -107.129902 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -28.659 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: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -315.620741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.620741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.620741 (E_RNA) where: Base-Base interactions energy: -215.293 where: short stacking energy: -95.262 Base-Backbone interact. energy: -0.006 local terms energy: -100.322000 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -27.317 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -283.709272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.709272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.709272 (E_RNA) where: Base-Base interactions energy: -188.112 where: short stacking energy: -92.137 Base-Backbone interact. energy: -0.157 local terms energy: -95.440150 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -22.358 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: 460 Temperature: 1.150000 Total energy: -275.716577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.716577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.716577 (E_RNA) where: Base-Base interactions energy: -189.200 where: short stacking energy: -83.981 Base-Backbone interact. energy: -0.219 local terms energy: -86.297308 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -21.270 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -203.153761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.153761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.153761 (E_RNA) where: Base-Base interactions energy: -141.654 where: short stacking energy: -61.539 Base-Backbone interact. energy: -0.765 local terms energy: -60.734266 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -8.398 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: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -238.040934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.040934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.040934 (E_RNA) where: Base-Base interactions energy: -148.237 where: short stacking energy: -69.597 Base-Backbone interact. energy: -1.139 local terms energy: -88.665009 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -17.507 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: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -109.388384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.388384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.388384 (E_RNA) where: Base-Base interactions energy: -45.025 where: short stacking energy: -35.548 Base-Backbone interact. energy: -0.540 local terms energy: -63.822626 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: 4.895 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -102.091964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.091964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.091964 (E_RNA) where: Base-Base interactions energy: -38.166 where: short stacking energy: -35.585 Base-Backbone interact. energy: 0.103 local terms energy: -64.028810 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -6.135 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -310.857589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.857589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.857589 (E_RNA) where: Base-Base interactions energy: -202.975 where: short stacking energy: -92.038 Base-Backbone interact. energy: -0.132 local terms energy: -107.750561 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -25.892 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: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -313.513370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.513370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.513370 (E_RNA) where: Base-Base interactions energy: -216.901 where: short stacking energy: -106.146 Base-Backbone interact. energy: -0.117 local terms energy: -96.494924 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -24.175 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: 461 Temperature: 1.000000 Total energy: -331.213506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.213506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.213506 (E_RNA) where: Base-Base interactions energy: -220.451 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.736 local terms energy: -110.025980 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -29.087 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -306.801120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.801120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.801120 (E_RNA) where: Base-Base interactions energy: -208.668 where: short stacking energy: -94.420 Base-Backbone interact. energy: -0.060 local terms energy: -98.073214 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -29.514 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -314.645458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.645458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.645458 (E_RNA) where: Base-Base interactions energy: -208.866 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.003 local terms energy: -105.776382 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -28.782 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: 461 Temperature: 1.150000 Total energy: -288.031538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.031538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.031538 (E_RNA) where: Base-Base interactions energy: -185.665 where: short stacking energy: -87.182 Base-Backbone interact. energy: -0.011 local terms energy: -102.355433 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -25.403 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -220.570449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.570449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.570449 (E_RNA) where: Base-Base interactions energy: -138.849 where: short stacking energy: -68.548 Base-Backbone interact. energy: -0.300 local terms energy: -81.421544 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -13.650 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: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -239.553620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.553620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.553620 (E_RNA) where: Base-Base interactions energy: -152.092 where: short stacking energy: -76.414 Base-Backbone interact. energy: 1.073 local terms energy: -88.535030 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -19.978 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -122.382825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.382825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.382825 (E_RNA) where: Base-Base interactions energy: -63.871 where: short stacking energy: -44.258 Base-Backbone interact. energy: -0.962 local terms energy: -57.549825 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -0.277 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: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -101.556735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.556735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.556735 (E_RNA) where: Base-Base interactions energy: -36.661 where: short stacking energy: -35.310 Base-Backbone interact. energy: -0.784 local terms energy: -64.111571 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: 4.699 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: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -335.791874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.791874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.791874 (E_RNA) where: Base-Base interactions energy: -224.604 where: short stacking energy: -103.977 Base-Backbone interact. energy: -0.007 local terms energy: -111.181621 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -28.903 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -318.286031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.286031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.286031 (E_RNA) where: Base-Base interactions energy: -214.164 where: short stacking energy: -100.175 Base-Backbone interact. energy: -0.104 local terms energy: -104.017938 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -23.313 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: 462 Temperature: 1.000000 Total energy: -336.772644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.772644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.772644 (E_RNA) where: Base-Base interactions energy: -231.966 where: short stacking energy: -99.198 Base-Backbone interact. energy: -0.068 local terms energy: -104.739052 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -28.391 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: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -302.823769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.823769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.823769 (E_RNA) where: Base-Base interactions energy: -200.934 where: short stacking energy: -100.989 Base-Backbone interact. energy: -0.104 local terms energy: -101.786043 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -24.279 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -321.228388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.228388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.228388 (E_RNA) where: Base-Base interactions energy: -208.286 where: short stacking energy: -107.233 Base-Backbone interact. energy: -0.015 local terms energy: -112.927074 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -31.330 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: 462 Temperature: 1.150000 Total energy: -282.102619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.102619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.102619 (E_RNA) where: Base-Base interactions energy: -183.055 where: short stacking energy: -94.950 Base-Backbone interact. energy: -0.639 local terms energy: -98.408609 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -24.064 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -240.476775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.476775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.476775 (E_RNA) where: Base-Base interactions energy: -159.546 where: short stacking energy: -67.953 Base-Backbone interact. energy: 0.545 local terms energy: -81.475713 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -10.984 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: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -223.870327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.870327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.870327 (E_RNA) where: Base-Base interactions energy: -141.617 where: short stacking energy: -68.594 Base-Backbone interact. energy: -0.036 local terms energy: -82.216937 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -8.443 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: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -101.128224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.128224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.128224 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -32.719 Base-Backbone interact. energy: 6.216 local terms energy: -68.826976 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: 2.002 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -112.204424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.204424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.204424 (E_RNA) where: Base-Base interactions energy: -43.528 where: short stacking energy: -41.143 Base-Backbone interact. energy: -0.447 local terms energy: -68.229010 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: 1.843 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -322.162780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.162780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.162780 (E_RNA) where: Base-Base interactions energy: -215.503 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.218 local terms energy: -106.440922 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -23.421 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: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -335.211341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.211341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.211341 (E_RNA) where: Base-Base interactions energy: -225.957 where: short stacking energy: -98.887 Base-Backbone interact. energy: -0.680 local terms energy: -108.574359 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -25.150 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: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -321.588419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.588419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.588419 (E_RNA) where: Base-Base interactions energy: -226.459 where: short stacking energy: -90.163 Base-Backbone interact. energy: -0.144 local terms energy: -94.986305 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -21.076 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: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -320.588509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.588509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.588509 (E_RNA) where: Base-Base interactions energy: -218.558 where: short stacking energy: -95.999 Base-Backbone interact. energy: -0.021 local terms energy: -102.009746 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -31.152 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: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -279.078988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.078988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.078988 (E_RNA) where: Base-Base interactions energy: -188.573 where: short stacking energy: -78.564 Base-Backbone interact. energy: -0.106 local terms energy: -90.400262 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -19.290 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: 463 Temperature: 1.150000 Total energy: -267.183499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.183499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.183499 (E_RNA) where: Base-Base interactions energy: -189.960 where: short stacking energy: -75.044 Base-Backbone interact. energy: -1.096 local terms energy: -76.128209 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -17.517 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -225.780651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.780651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.780651 (E_RNA) where: Base-Base interactions energy: -157.543 where: short stacking energy: -68.442 Base-Backbone interact. energy: -0.804 local terms energy: -67.433477 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -15.098 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -217.182014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.182014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.182014 (E_RNA) where: Base-Base interactions energy: -138.256 where: short stacking energy: -65.997 Base-Backbone interact. energy: -0.103 local terms energy: -78.823679 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -14.781 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -114.511694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.511694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.511694 (E_RNA) where: Base-Base interactions energy: -43.809 where: short stacking energy: -25.830 Base-Backbone interact. energy: -0.722 local terms energy: -69.980687 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: 0.062 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -101.171614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.171614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.171614 (E_RNA) where: Base-Base interactions energy: -42.706 where: short stacking energy: -31.136 Base-Backbone interact. energy: 0.157 local terms energy: -58.622120 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: 2.209 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -336.058427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.058427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.058427 (E_RNA) where: Base-Base interactions energy: -231.099 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.128 local terms energy: -104.831040 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -26.418 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: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -315.447856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.447856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.447856 (E_RNA) where: Base-Base interactions energy: -209.484 where: short stacking energy: -88.657 Base-Backbone interact. energy: -0.803 local terms energy: -105.161223 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -25.604 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: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -321.392911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.392911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.392911 (E_RNA) where: Base-Base interactions energy: -214.648 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.747 local terms energy: -105.998167 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -33.238 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: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -321.835873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.835873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.835873 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -98.968 Base-Backbone interact. energy: -0.610 local terms energy: -92.428162 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -25.653 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -280.677949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.677949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.677949 (E_RNA) where: Base-Base interactions energy: -197.235 where: short stacking energy: -90.245 Base-Backbone interact. energy: -0.121 local terms energy: -83.322293 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -17.102 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: 464 Temperature: 1.150000 Total energy: -286.293142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.293142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.293142 (E_RNA) where: Base-Base interactions energy: -188.805 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.159 local terms energy: -97.329021 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -25.581 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -254.338510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.338510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.338510 (E_RNA) where: Base-Base interactions energy: -172.152 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.277 local terms energy: -81.909444 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -19.022 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: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -215.966360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.966360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.966360 (E_RNA) where: Base-Base interactions energy: -139.235 where: short stacking energy: -52.998 Base-Backbone interact. energy: -0.180 local terms energy: -76.551419 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -12.110 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: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -154.195939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.195939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.195939 (E_RNA) where: Base-Base interactions energy: -84.189 where: short stacking energy: -62.310 Base-Backbone interact. energy: -0.314 local terms energy: -69.692575 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -7.594 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: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -111.814566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.814566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.814566 (E_RNA) where: Base-Base interactions energy: -46.341 where: short stacking energy: -40.754 Base-Backbone interact. energy: 4.370 local terms energy: -69.843042 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -8.370 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -345.625164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.625164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.625164 (E_RNA) where: Base-Base interactions energy: -239.980 where: short stacking energy: -105.481 Base-Backbone interact. energy: -0.019 local terms energy: -105.627123 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -31.323 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: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -319.859250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.859250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.859250 (E_RNA) where: Base-Base interactions energy: -213.651 where: short stacking energy: -89.385 Base-Backbone interact. energy: -0.099 local terms energy: -106.109340 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -26.851 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -296.703722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.703722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.703722 (E_RNA) where: Base-Base interactions energy: -191.815 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.109 local terms energy: -104.779945 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -26.501 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -292.132446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.132446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.132446 (E_RNA) where: Base-Base interactions energy: -190.596 where: short stacking energy: -84.910 Base-Backbone interact. energy: 0.539 local terms energy: -102.075689 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -20.797 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: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -300.203891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.203891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.203891 (E_RNA) where: Base-Base interactions energy: -199.931 where: short stacking energy: -87.022 Base-Backbone interact. energy: -0.009 local terms energy: -100.263937 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -26.818 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: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -272.556974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.556974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.556974 (E_RNA) where: Base-Base interactions energy: -181.931 where: short stacking energy: -89.951 Base-Backbone interact. energy: 0.465 local terms energy: -91.091007 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -17.616 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: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -276.273586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.273586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.273586 (E_RNA) where: Base-Base interactions energy: -180.343 where: short stacking energy: -88.122 Base-Backbone interact. energy: -0.238 local terms energy: -95.692412 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -23.452 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: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -246.396693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.396693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.396693 (E_RNA) where: Base-Base interactions energy: -161.966 where: short stacking energy: -76.743 Base-Backbone interact. energy: -0.047 local terms energy: -84.383544 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -18.000 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -157.024234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.024234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.024234 (E_RNA) where: Base-Base interactions energy: -90.985 where: short stacking energy: -46.719 Base-Backbone interact. energy: -0.282 local terms energy: -65.758044 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -6.732 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -107.976904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.976904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.976904 (E_RNA) where: Base-Base interactions energy: -45.450 where: short stacking energy: -44.616 Base-Backbone interact. energy: -0.882 local terms energy: -61.644415 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -3.419 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -329.751221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.751221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.751221 (E_RNA) where: Base-Base interactions energy: -224.700 where: short stacking energy: -95.947 Base-Backbone interact. energy: 0.054 local terms energy: -105.105235 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -27.284 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: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -328.082607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.082607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.082607 (E_RNA) where: Base-Base interactions energy: -219.671 where: short stacking energy: -104.676 Base-Backbone interact. energy: -0.243 local terms energy: -108.169158 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -31.795 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -300.626024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.626024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.626024 (E_RNA) where: Base-Base interactions energy: -204.290 where: short stacking energy: -92.088 Base-Backbone interact. energy: 0.602 local terms energy: -96.937881 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -25.626 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: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -303.613956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.613956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.613956 (E_RNA) where: Base-Base interactions energy: -207.186 where: short stacking energy: -95.321 Base-Backbone interact. energy: -0.010 local terms energy: -96.417585 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -27.928 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: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -287.738277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.738277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.738277 (E_RNA) where: Base-Base interactions energy: -188.576 where: short stacking energy: -78.749 Base-Backbone interact. energy: -0.885 local terms energy: -98.277360 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -20.179 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -278.552228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.552228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.552228 (E_RNA) where: Base-Base interactions energy: -180.872 where: short stacking energy: -81.512 Base-Backbone interact. energy: -0.151 local terms energy: -97.529527 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -21.349 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: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -275.901745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.901745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.901745 (E_RNA) where: Base-Base interactions energy: -190.696 where: short stacking energy: -83.963 Base-Backbone interact. energy: -0.656 local terms energy: -84.549608 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -22.036 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: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -244.709805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.709805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.709805 (E_RNA) where: Base-Base interactions energy: -152.525 where: short stacking energy: -67.314 Base-Backbone interact. energy: -1.499 local terms energy: -90.685551 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -15.353 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: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -132.465207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.465207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.465207 (E_RNA) where: Base-Base interactions energy: -66.570 where: short stacking energy: -41.599 Base-Backbone interact. energy: -0.619 local terms energy: -65.275843 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: 1.162 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -108.067071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.067071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.067071 (E_RNA) where: Base-Base interactions energy: -41.281 where: short stacking energy: -41.281 Base-Backbone interact. energy: -0.371 local terms energy: -66.414379 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -4.223 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -331.763899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.763899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.763899 (E_RNA) where: Base-Base interactions energy: -222.051 where: short stacking energy: -98.619 Base-Backbone interact. energy: -0.176 local terms energy: -109.537009 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -24.824 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: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -318.514748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.514748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.514748 (E_RNA) where: Base-Base interactions energy: -211.226 where: short stacking energy: -103.263 Base-Backbone interact. energy: 1.018 local terms energy: -108.306363 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -30.494 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: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -308.353790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.353790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.353790 (E_RNA) where: Base-Base interactions energy: -196.852 where: short stacking energy: -87.384 Base-Backbone interact. energy: -0.216 local terms energy: -111.285696 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -28.981 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: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -296.483501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.483501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.483501 (E_RNA) where: Base-Base interactions energy: -197.477 where: short stacking energy: -82.563 Base-Backbone interact. energy: -0.110 local terms energy: -98.896840 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -22.265 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: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -293.495181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.495181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.495181 (E_RNA) where: Base-Base interactions energy: -199.830 where: short stacking energy: -94.388 Base-Backbone interact. energy: -0.262 local terms energy: -93.402483 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -21.590 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: 467 Temperature: 1.150000 Total energy: -276.602556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.602556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.602556 (E_RNA) where: Base-Base interactions energy: -182.226 where: short stacking energy: -87.412 Base-Backbone interact. energy: -0.296 local terms energy: -94.080066 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -25.090 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -267.887915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.887915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.887915 (E_RNA) where: Base-Base interactions energy: -172.233 where: short stacking energy: -84.459 Base-Backbone interact. energy: -0.621 local terms energy: -95.033957 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -23.812 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -257.558714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.558714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.558714 (E_RNA) where: Base-Base interactions energy: -164.739 where: short stacking energy: -87.539 Base-Backbone interact. energy: -0.157 local terms energy: -92.661788 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -23.664 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -125.136997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.136997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.136997 (E_RNA) where: Base-Base interactions energy: -49.445 where: short stacking energy: -45.068 Base-Backbone interact. energy: -1.213 local terms energy: -74.479358 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -4.102 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: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -118.573427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.573427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.573427 (E_RNA) where: Base-Base interactions energy: -60.603 where: short stacking energy: -40.765 Base-Backbone interact. energy: -0.304 local terms energy: -57.666767 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -2.020 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -341.899108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.899108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.899108 (E_RNA) where: Base-Base interactions energy: -225.019 where: short stacking energy: -102.839 Base-Backbone interact. energy: -0.818 local terms energy: -116.061554 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -27.408 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -327.130152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.130152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.130152 (E_RNA) where: Base-Base interactions energy: -221.642 where: short stacking energy: -105.941 Base-Backbone interact. energy: -0.097 local terms energy: -105.391919 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -28.468 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -313.559853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.559853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.559853 (E_RNA) where: Base-Base interactions energy: -208.985 where: short stacking energy: -87.307 Base-Backbone interact. energy: -0.075 local terms energy: -104.499858 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -24.560 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -310.888234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.888234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.888234 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -104.295 Base-Backbone interact. energy: -0.002 local terms energy: -92.250793 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -29.479 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: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -275.481540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.481540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.481540 (E_RNA) where: Base-Base interactions energy: -179.016 where: short stacking energy: -87.726 Base-Backbone interact. energy: -0.913 local terms energy: -95.552599 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -20.459 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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -284.999995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.999995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.999995 (E_RNA) where: Base-Base interactions energy: -180.916 where: short stacking energy: -80.627 Base-Backbone interact. energy: -0.221 local terms energy: -103.863336 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -25.116 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: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -267.539858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.539858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.539858 (E_RNA) where: Base-Base interactions energy: -174.885 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.267 local terms energy: -92.387484 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -20.927 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: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -252.608402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.608402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.608402 (E_RNA) where: Base-Base interactions energy: -157.360 where: short stacking energy: -62.691 Base-Backbone interact. energy: -0.130 local terms energy: -95.118178 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -19.125 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: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -97.322026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.322026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.322026 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -23.884 Base-Backbone interact. energy: -0.348 local terms energy: -61.706470 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: 6.708 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -95.828934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.828934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.828934 (E_RNA) where: Base-Base interactions energy: -32.727 where: short stacking energy: -23.412 Base-Backbone interact. energy: 0.415 local terms energy: -63.517789 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: 4.570 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -345.484423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.484423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.484423 (E_RNA) where: Base-Base interactions energy: -226.290 where: short stacking energy: -100.695 Base-Backbone interact. energy: -0.014 local terms energy: -119.180446 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -31.428 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -326.690540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.690540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.690540 (E_RNA) where: Base-Base interactions energy: -225.000 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.000 local terms energy: -101.689994 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -31.701 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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -313.756344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.756344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.756344 (E_RNA) where: Base-Base interactions energy: -205.532 where: short stacking energy: -98.318 Base-Backbone interact. energy: -0.369 local terms energy: -107.854989 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -25.000 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: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -281.092375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.092375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.092375 (E_RNA) where: Base-Base interactions energy: -179.873 where: short stacking energy: -82.116 Base-Backbone interact. energy: 0.035 local terms energy: -101.254364 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -23.762 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: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -309.517170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.517170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.517170 (E_RNA) where: Base-Base interactions energy: -208.734 where: short stacking energy: -76.544 Base-Backbone interact. energy: -1.084 local terms energy: -99.699191 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -17.711 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -284.856097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.856097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.856097 (E_RNA) where: Base-Base interactions energy: -195.677 where: short stacking energy: -81.717 Base-Backbone interact. energy: 3.077 local terms energy: -92.256251 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -18.427 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: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -261.883156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.883156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.883156 (E_RNA) where: Base-Base interactions energy: -175.644 where: short stacking energy: -72.907 Base-Backbone interact. energy: 0.023 local terms energy: -86.261998 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -16.790 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: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -275.830506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.830506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.830506 (E_RNA) where: Base-Base interactions energy: -189.410 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.820 local terms energy: -85.599804 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -23.883 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -102.142513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.142513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.142513 (E_RNA) where: Base-Base interactions energy: -37.279 where: short stacking energy: -25.539 Base-Backbone interact. energy: -0.206 local terms energy: -64.657592 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -4.081 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: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -123.744313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.744313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.744313 (E_RNA) where: Base-Base interactions energy: -56.202 where: short stacking energy: -32.782 Base-Backbone interact. energy: -0.414 local terms energy: -67.127728 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: 1.018 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: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -335.741535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.741535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.741535 (E_RNA) where: Base-Base interactions energy: -227.079 where: short stacking energy: -98.724 Base-Backbone interact. energy: -0.295 local terms energy: -108.367282 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -25.731 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: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -330.599265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.599265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.599265 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -109.536 Base-Backbone interact. energy: -0.245 local terms energy: -110.042122 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -31.433 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -293.599837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.599837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.599837 (E_RNA) where: Base-Base interactions energy: -188.482 where: short stacking energy: -105.378 Base-Backbone interact. energy: 0.044 local terms energy: -105.162348 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.991 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: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -290.504931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.504931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.504931 (E_RNA) where: Base-Base interactions energy: -194.657 where: short stacking energy: -87.527 Base-Backbone interact. energy: -0.687 local terms energy: -95.160202 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -25.627 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: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -288.962110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.962110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.962110 (E_RNA) where: Base-Base interactions energy: -218.501 where: short stacking energy: -85.625 Base-Backbone interact. energy: 1.630 local terms energy: -72.090468 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -17.889 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: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -259.488135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.488135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.488135 (E_RNA) where: Base-Base interactions energy: -161.213 where: short stacking energy: -71.035 Base-Backbone interact. energy: -0.140 local terms energy: -98.134494 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -20.221 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: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -230.514174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.514174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.514174 (E_RNA) where: Base-Base interactions energy: -149.297 where: short stacking energy: -73.646 Base-Backbone interact. energy: -1.260 local terms energy: -79.957511 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -15.179 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -262.136846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.136846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.136846 (E_RNA) where: Base-Base interactions energy: -181.453 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.417 local terms energy: -80.267753 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -6.596 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -24.072 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: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -120.079001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.079001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.079001 (E_RNA) where: Base-Base interactions energy: -54.217 where: short stacking energy: -48.155 Base-Backbone interact. energy: -0.208 local terms energy: -65.654378 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -0.341 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: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -110.070005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.070005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.070005 (E_RNA) where: Base-Base interactions energy: -39.758 where: short stacking energy: -39.465 Base-Backbone interact. energy: -2.058 local terms energy: -68.254499 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -3.061 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: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -342.272489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.272489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.272489 (E_RNA) where: Base-Base interactions energy: -241.292 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.663 local terms energy: -100.317042 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -30.099 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -335.669685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.669685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.669685 (E_RNA) where: Base-Base interactions energy: -224.029 where: short stacking energy: -106.396 Base-Backbone interact. energy: 0.459 local terms energy: -112.100061 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -31.150 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -306.660099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.660099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.660099 (E_RNA) where: Base-Base interactions energy: -198.009 where: short stacking energy: -104.712 Base-Backbone interact. energy: 0.379 local terms energy: -109.030551 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -30.312 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: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -289.471876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.471876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.471876 (E_RNA) where: Base-Base interactions energy: -193.568 where: short stacking energy: -81.140 Base-Backbone interact. energy: -0.242 local terms energy: -95.661189 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -25.125 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: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -287.298235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.298235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.298235 (E_RNA) where: Base-Base interactions energy: -198.823 where: short stacking energy: -99.432 Base-Backbone interact. energy: -0.107 local terms energy: -88.369077 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -26.673 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: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -266.416914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.416914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.416914 (E_RNA) where: Base-Base interactions energy: -175.170 where: short stacking energy: -82.145 Base-Backbone interact. energy: -0.004 local terms energy: -91.243001 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -19.370 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: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -274.777618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.777618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.777618 (E_RNA) where: Base-Base interactions energy: -175.574 where: short stacking energy: -88.552 Base-Backbone interact. energy: -1.100 local terms energy: -98.103474 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -20.662 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -252.206663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.206663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.206663 (E_RNA) where: Base-Base interactions energy: -169.628 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.062 local terms energy: -82.516693 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -18.066 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -116.295359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.295359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.295359 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -26.552 Base-Backbone interact. energy: -0.163 local terms energy: -67.476134 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: 0.209 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: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -111.192976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.192976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.192976 (E_RNA) where: Base-Base interactions energy: -45.238 where: short stacking energy: -32.353 Base-Backbone interact. energy: 0.657 local terms energy: -66.612497 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -4.073 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: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -335.480872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.480872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.480872 (E_RNA) where: Base-Base interactions energy: -217.717 where: short stacking energy: -104.113 Base-Backbone interact. energy: -0.126 local terms energy: -117.637069 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -31.567 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: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -334.950437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.950437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.950437 (E_RNA) where: Base-Base interactions energy: -228.457 where: short stacking energy: -96.743 Base-Backbone interact. energy: -0.455 local terms energy: -106.038551 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -26.427 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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -307.749084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.749084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.749084 (E_RNA) where: Base-Base interactions energy: -203.488 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.264 local terms energy: -103.997014 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -28.754 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: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -307.370009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.370009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.370009 (E_RNA) where: Base-Base interactions energy: -209.811 where: short stacking energy: -93.966 Base-Backbone interact. energy: -0.626 local terms energy: -96.932880 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -27.627 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: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -285.602757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.602757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.602757 (E_RNA) where: Base-Base interactions energy: -188.404 where: short stacking energy: -89.370 Base-Backbone interact. energy: -0.470 local terms energy: -96.728416 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -21.857 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: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -246.691238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.691238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.691238 (E_RNA) where: Base-Base interactions energy: -150.672 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.058 local terms energy: -95.961689 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -23.920 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -224.205180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.205180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.205180 (E_RNA) where: Base-Base interactions energy: -158.601 where: short stacking energy: -66.872 Base-Backbone interact. energy: 0.991 local terms energy: -66.594673 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -9.176 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -13.974 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: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -251.409148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.409148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.409148 (E_RNA) where: Base-Base interactions energy: -168.600 where: short stacking energy: -88.201 Base-Backbone interact. energy: 0.116 local terms energy: -82.925023 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -20.601 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: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -113.586055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.586055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.586055 (E_RNA) where: Base-Base interactions energy: -41.880 where: short stacking energy: -41.056 Base-Backbone interact. energy: -0.151 local terms energy: -71.555319 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -9.149 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: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -108.333885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.333885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.333885 (E_RNA) where: Base-Base interactions energy: -34.059 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.015 local terms energy: -74.260650 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -7.420 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: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -336.678492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.678492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.678492 (E_RNA) where: Base-Base interactions energy: -226.902 where: short stacking energy: -89.093 Base-Backbone interact. energy: -0.504 local terms energy: -109.273118 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -26.485 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -329.822011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.822011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.822011 (E_RNA) where: Base-Base interactions energy: -227.212 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.244 local terms energy: -102.366282 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -30.042 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: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -310.815484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.815484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.815484 (E_RNA) where: Base-Base interactions energy: -208.403 where: short stacking energy: -98.939 Base-Backbone interact. energy: 0.826 local terms energy: -103.238165 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -28.038 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: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -300.724289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.724289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.724289 (E_RNA) where: Base-Base interactions energy: -203.177 where: short stacking energy: -91.539 Base-Backbone interact. energy: 0.033 local terms energy: -97.580321 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -21.975 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: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -269.491516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.491516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.491516 (E_RNA) where: Base-Base interactions energy: -177.066 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.200 local terms energy: -92.225180 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -19.287 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: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -249.662436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.662436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.662436 (E_RNA) where: Base-Base interactions energy: -160.990 where: short stacking energy: -76.386 Base-Backbone interact. energy: -0.555 local terms energy: -88.117051 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -15.988 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: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -256.505408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.505408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.505408 (E_RNA) where: Base-Base interactions energy: -156.479 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.939 local terms energy: -99.087153 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -19.726 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: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -253.101810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.101810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.101810 (E_RNA) where: Base-Base interactions energy: -162.748 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.502 local terms energy: -89.851835 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -18.779 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -122.657651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.657651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.657651 (E_RNA) where: Base-Base interactions energy: -60.957 where: short stacking energy: -30.682 Base-Backbone interact. energy: -1.256 local terms energy: -60.443955 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -9.907 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: 1.230 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: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -110.974864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.974864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.974864 (E_RNA) where: Base-Base interactions energy: -48.052 where: short stacking energy: -34.370 Base-Backbone interact. energy: -1.018 local terms energy: -61.905382 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -3.409 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: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -335.425283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.425283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.425283 (E_RNA) where: Base-Base interactions energy: -230.660 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.495 local terms energy: -104.270312 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -23.281 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: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -331.976431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.976431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.976431 (E_RNA) where: Base-Base interactions energy: -233.259 where: short stacking energy: -98.284 Base-Backbone interact. energy: 0.322 local terms energy: -99.039085 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -26.091 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: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -314.685980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.685980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.685980 (E_RNA) where: Base-Base interactions energy: -206.464 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.268 local terms energy: -107.954313 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -31.251 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: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -313.586704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.586704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.586704 (E_RNA) where: Base-Base interactions energy: -202.605 where: short stacking energy: -106.883 Base-Backbone interact. energy: -0.001 local terms energy: -110.980887 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -28.714 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: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -260.786839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.786839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.786839 (E_RNA) where: Base-Base interactions energy: -172.442 where: short stacking energy: -76.252 Base-Backbone interact. energy: -0.303 local terms energy: -88.041764 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -11.125 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: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -252.444217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.444217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.444217 (E_RNA) where: Base-Base interactions energy: -162.166 where: short stacking energy: -75.265 Base-Backbone interact. energy: -2.180 local terms energy: -88.097894 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -23.134 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: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -250.482348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.482348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.482348 (E_RNA) where: Base-Base interactions energy: -158.373 where: short stacking energy: -66.243 Base-Backbone interact. energy: -0.085 local terms energy: -92.024889 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -18.292 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -268.267838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.267838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.267838 (E_RNA) where: Base-Base interactions energy: -168.245 where: short stacking energy: -73.276 Base-Backbone interact. energy: -0.056 local terms energy: -99.967155 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -20.918 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: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -118.685479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.685479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.685479 (E_RNA) where: Base-Base interactions energy: -48.261 where: short stacking energy: -38.172 Base-Backbone interact. energy: 1.350 local terms energy: -71.774087 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -2.724 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -95.825107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.825107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.825107 (E_RNA) where: Base-Base interactions energy: -42.829 where: short stacking energy: -26.631 Base-Backbone interact. energy: -0.401 local terms energy: -52.594940 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: 6.244 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -329.032232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.032232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.032232 (E_RNA) where: Base-Base interactions energy: -224.292 where: short stacking energy: -98.067 Base-Backbone interact. energy: -0.678 local terms energy: -104.061916 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -29.308 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: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -342.590290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.590290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.590290 (E_RNA) where: Base-Base interactions energy: -228.332 where: short stacking energy: -103.030 Base-Backbone interact. energy: -0.524 local terms energy: -113.735196 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -33.517 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: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -299.876427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.876427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.876427 (E_RNA) where: Base-Base interactions energy: -203.221 where: short stacking energy: -94.564 Base-Backbone interact. energy: -0.042 local terms energy: -96.613296 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -24.851 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: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -302.454609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.454609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.454609 (E_RNA) where: Base-Base interactions energy: -192.694 where: short stacking energy: -102.832 Base-Backbone interact. energy: -0.005 local terms energy: -109.756214 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -29.978 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: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -262.142109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.142109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.142109 (E_RNA) where: Base-Base interactions energy: -170.245 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.568 local terms energy: -91.328632 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -21.869 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -274.510330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.510330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.510330 (E_RNA) where: Base-Base interactions energy: -182.006 where: short stacking energy: -81.753 Base-Backbone interact. energy: 1.479 local terms energy: -93.983553 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -23.369 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -273.379745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.379745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.379745 (E_RNA) where: Base-Base interactions energy: -188.177 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.662 local terms energy: -84.540034 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -21.561 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: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -259.421123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.421123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.421123 (E_RNA) where: Base-Base interactions energy: -177.085 where: short stacking energy: -88.400 Base-Backbone interact. energy: -0.124 local terms energy: -82.211806 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -19.723 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: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -118.547382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.547382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.547382 (E_RNA) where: Base-Base interactions energy: -45.240 where: short stacking energy: -41.977 Base-Backbone interact. energy: 0.940 local terms energy: -74.247039 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -2.255 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -100.949379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.949379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.949379 (E_RNA) where: Base-Base interactions energy: -32.607 where: short stacking energy: -28.190 Base-Backbone interact. energy: 0.808 local terms energy: -69.150792 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: 4.946 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -344.742285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.742285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.742285 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -103.504 Base-Backbone interact. energy: -0.040 local terms energy: -110.633483 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -29.831 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -327.175599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.175599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.175599 (E_RNA) where: Base-Base interactions energy: -218.224 where: short stacking energy: -99.551 Base-Backbone interact. energy: -0.001 local terms energy: -108.950304 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -30.976 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -302.482027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.482027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.482027 (E_RNA) where: Base-Base interactions energy: -198.565 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.132 local terms energy: -103.785457 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -24.468 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: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -304.690305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.690305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.690305 (E_RNA) where: Base-Base interactions energy: -201.365 where: short stacking energy: -103.292 Base-Backbone interact. energy: -0.164 local terms energy: -103.161742 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -26.396 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: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -289.477152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.477152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.477152 (E_RNA) where: Base-Base interactions energy: -196.121 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.366 local terms energy: -92.989871 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -17.822 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: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -260.799781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.799781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.799781 (E_RNA) where: Base-Base interactions energy: -154.845 where: short stacking energy: -70.885 Base-Backbone interact. energy: -0.821 local terms energy: -105.133381 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -22.593 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -243.230724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.230724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.230724 (E_RNA) where: Base-Base interactions energy: -148.133 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.236 local terms energy: -94.861699 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -20.848 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: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -247.924983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.924983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.924983 (E_RNA) where: Base-Base interactions energy: -159.384 where: short stacking energy: -62.399 Base-Backbone interact. energy: -0.016 local terms energy: -88.524758 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -15.686 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: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -116.424002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.424002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.424002 (E_RNA) where: Base-Base interactions energy: -57.075 where: short stacking energy: -42.118 Base-Backbone interact. energy: -0.371 local terms energy: -58.977616 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -9.057 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: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -110.325244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.325244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.325244 (E_RNA) where: Base-Base interactions energy: -32.437 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.183 local terms energy: -77.704561 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -5.958 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: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -340.743983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.743983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.743983 (E_RNA) where: Base-Base interactions energy: -233.349 where: short stacking energy: -88.778 Base-Backbone interact. energy: -0.700 local terms energy: -106.694689 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -24.123 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -335.395019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.395019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.395019 (E_RNA) where: Base-Base interactions energy: -225.783 where: short stacking energy: -99.232 Base-Backbone interact. energy: -0.398 local terms energy: -109.213668 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -32.412 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -294.001181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.001181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.001181 (E_RNA) where: Base-Base interactions energy: -189.438 where: short stacking energy: -88.371 Base-Backbone interact. energy: -2.172 local terms energy: -102.391198 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -22.689 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: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -299.243080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.243080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.243080 (E_RNA) where: Base-Base interactions energy: -200.775 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.184 local terms energy: -98.283894 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -25.031 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -291.265241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.265241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.265241 (E_RNA) where: Base-Base interactions energy: -188.459 where: short stacking energy: -102.263 Base-Backbone interact. energy: 0.023 local terms energy: -102.829921 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -27.551 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: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -273.579546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.579546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.579546 (E_RNA) where: Base-Base interactions energy: -188.915 where: short stacking energy: -78.381 Base-Backbone interact. energy: 0.931 local terms energy: -85.595543 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -21.877 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: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -248.558231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.558231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.558231 (E_RNA) where: Base-Base interactions energy: -160.100 where: short stacking energy: -71.894 Base-Backbone interact. energy: -1.164 local terms energy: -87.293856 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -12.267 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: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -229.412280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.412280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.412280 (E_RNA) where: Base-Base interactions energy: -147.659 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.118 local terms energy: -81.635587 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -11.406 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: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -119.432374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.432374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.432374 (E_RNA) where: Base-Base interactions energy: -47.716 where: short stacking energy: -37.530 Base-Backbone interact. energy: 0.271 local terms energy: -71.986988 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: 1.692 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -111.676273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.676273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.676273 (E_RNA) where: Base-Base interactions energy: -56.298 where: short stacking energy: -46.712 Base-Backbone interact. energy: -0.074 local terms energy: -55.304860 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -3.141 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: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -338.008362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.008362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.008362 (E_RNA) where: Base-Base interactions energy: -228.649 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.365 local terms energy: -108.994258 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -31.844 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: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -338.923853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.923853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.923853 (E_RNA) where: Base-Base interactions energy: -231.250 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.689 local terms energy: -106.984848 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -26.145 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: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -323.450752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.450752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.450752 (E_RNA) where: Base-Base interactions energy: -210.861 where: short stacking energy: -100.315 Base-Backbone interact. energy: -0.046 local terms energy: -112.544587 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -27.395 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: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -288.228378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.228378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.228378 (E_RNA) where: Base-Base interactions energy: -194.007 where: short stacking energy: -82.805 Base-Backbone interact. energy: -0.862 local terms energy: -93.359660 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -25.952 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: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -295.883171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.883171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.883171 (E_RNA) where: Base-Base interactions energy: -200.465 where: short stacking energy: -89.073 Base-Backbone interact. energy: -0.091 local terms energy: -95.327521 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -28.350 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: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -282.387941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.387941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.387941 (E_RNA) where: Base-Base interactions energy: -183.826 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.008 local terms energy: -98.554137 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -31.539 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: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -224.704874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.704874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.704874 (E_RNA) where: Base-Base interactions energy: -146.501 where: short stacking energy: -54.678 Base-Backbone interact. energy: -0.336 local terms energy: -77.867771 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -10.767 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: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -250.326838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.326838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.326838 (E_RNA) where: Base-Base interactions energy: -172.009 where: short stacking energy: -71.525 Base-Backbone interact. energy: -1.149 local terms energy: -77.169573 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -16.719 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: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -115.333920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.333920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.333920 (E_RNA) where: Base-Base interactions energy: -52.581 where: short stacking energy: -42.787 Base-Backbone interact. energy: -1.297 local terms energy: -61.455794 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -4.308 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -108.695119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.695119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.695119 (E_RNA) where: Base-Base interactions energy: -37.480 where: short stacking energy: -29.355 Base-Backbone interact. energy: -0.225 local terms energy: -70.991009 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -10.569 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: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -342.413288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.413288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.413288 (E_RNA) where: Base-Base interactions energy: -233.565 where: short stacking energy: -108.749 Base-Backbone interact. energy: -0.021 local terms energy: -108.827456 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -31.418 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: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -332.852253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.852253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.852253 (E_RNA) where: Base-Base interactions energy: -230.909 where: short stacking energy: -92.566 Base-Backbone interact. energy: -0.251 local terms energy: -101.691811 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -24.789 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -315.371330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.371330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.371330 (E_RNA) where: Base-Base interactions energy: -217.171 where: short stacking energy: -82.384 Base-Backbone interact. energy: -0.169 local terms energy: -98.031595 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -23.116 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: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -300.665310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.665310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.665310 (E_RNA) where: Base-Base interactions energy: -217.152 where: short stacking energy: -87.496 Base-Backbone interact. energy: 0.337 local terms energy: -83.850312 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -18.967 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: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -283.234994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.234994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.234994 (E_RNA) where: Base-Base interactions energy: -195.343 where: short stacking energy: -89.500 Base-Backbone interact. energy: -0.862 local terms energy: -87.029189 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -23.443 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: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -241.108726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.108726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.108726 (E_RNA) where: Base-Base interactions energy: -161.860 where: short stacking energy: -78.549 Base-Backbone interact. energy: -1.372 local terms energy: -77.876665 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -19.992 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: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -278.050897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.050897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.050897 (E_RNA) where: Base-Base interactions energy: -174.195 where: short stacking energy: -77.406 Base-Backbone interact. energy: -0.618 local terms energy: -103.237566 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -27.441 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: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -234.014224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.014224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.014224 (E_RNA) where: Base-Base interactions energy: -156.974 where: short stacking energy: -72.130 Base-Backbone interact. energy: -0.158 local terms energy: -76.881926 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -16.377 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: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -115.723515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.723515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.723515 (E_RNA) where: Base-Base interactions energy: -46.505 where: short stacking energy: -43.985 Base-Backbone interact. energy: -0.419 local terms energy: -68.799062 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -7.197 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -95.401626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.401626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.401626 (E_RNA) where: Base-Base interactions energy: -35.145 where: short stacking energy: -34.289 Base-Backbone interact. energy: -0.170 local terms energy: -60.086681 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: 1.924 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -333.761241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.761241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.761241 (E_RNA) where: Base-Base interactions energy: -227.012 where: short stacking energy: -103.647 Base-Backbone interact. energy: -0.392 local terms energy: -106.357459 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -29.641 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: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -334.322545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.322545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.322545 (E_RNA) where: Base-Base interactions energy: -227.978 where: short stacking energy: -97.885 Base-Backbone interact. energy: -0.374 local terms energy: -105.970505 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -30.112 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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -315.651703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.651703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.651703 (E_RNA) where: Base-Base interactions energy: -217.059 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.115 local terms energy: -98.477736 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -24.802 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: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -299.510278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.510278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.510278 (E_RNA) where: Base-Base interactions energy: -198.712 where: short stacking energy: -98.302 Base-Backbone interact. energy: -0.052 local terms energy: -100.746306 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -26.723 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: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -300.213747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.213747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.213747 (E_RNA) where: Base-Base interactions energy: -199.602 where: short stacking energy: -92.919 Base-Backbone interact. energy: -0.601 local terms energy: -100.011304 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -23.958 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: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -271.649176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.649176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.649176 (E_RNA) where: Base-Base interactions energy: -179.244 where: short stacking energy: -77.572 Base-Backbone interact. energy: -0.350 local terms energy: -92.055150 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -18.539 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: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -238.282685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.282685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.282685 (E_RNA) where: Base-Base interactions energy: -158.238 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.325 local terms energy: -79.720283 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -14.060 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: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -253.886684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.886684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.886684 (E_RNA) where: Base-Base interactions energy: -168.865 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.132 local terms energy: -84.889563 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -26.795 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: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -106.227161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.227161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.227161 (E_RNA) where: Base-Base interactions energy: -49.013 where: short stacking energy: -36.182 Base-Backbone interact. energy: -0.064 local terms energy: -57.150333 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: 0.166 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -110.794915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.794915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.794915 (E_RNA) where: Base-Base interactions energy: -45.821 where: short stacking energy: -39.599 Base-Backbone interact. energy: 0.650 local terms energy: -65.623167 where: bonds (distance) C4'-P energy: -8.128 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -8.393 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -339.076029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.076029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.076029 (E_RNA) where: Base-Base interactions energy: -227.845 where: short stacking energy: -108.316 Base-Backbone interact. energy: -0.006 local terms energy: -111.224726 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -29.449 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -328.068268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.068268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.068268 (E_RNA) where: Base-Base interactions energy: -219.000 where: short stacking energy: -93.474 Base-Backbone interact. energy: 0.117 local terms energy: -109.185489 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -27.147 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: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -328.288259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.288259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.288259 (E_RNA) where: Base-Base interactions energy: -213.588 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.130 local terms energy: -114.570727 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -27.570 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: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -289.388355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.388355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.388355 (E_RNA) where: Base-Base interactions energy: -193.085 where: short stacking energy: -87.999 Base-Backbone interact. energy: -0.074 local terms energy: -96.229914 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -22.175 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: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -296.235026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.235026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.235026 (E_RNA) where: Base-Base interactions energy: -197.727 where: short stacking energy: -87.589 Base-Backbone interact. energy: -0.094 local terms energy: -98.413991 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -25.851 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: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -255.762818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.762818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.762818 (E_RNA) where: Base-Base interactions energy: -170.822 where: short stacking energy: -76.364 Base-Backbone interact. energy: 0.337 local terms energy: -85.276923 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -16.957 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -252.792878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.792878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.792878 (E_RNA) where: Base-Base interactions energy: -153.294 where: short stacking energy: -77.105 Base-Backbone interact. energy: -0.100 local terms energy: -99.398810 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -20.634 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: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -248.481866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.481866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.481866 (E_RNA) where: Base-Base interactions energy: -160.359 where: short stacking energy: -77.326 Base-Backbone interact. energy: -0.007 local terms energy: -88.115242 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -23.813 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: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -131.281147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.281147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.281147 (E_RNA) where: Base-Base interactions energy: -60.581 where: short stacking energy: -34.303 Base-Backbone interact. energy: -0.183 local terms energy: -70.516591 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -1.922 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: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -115.801388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.801388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.801388 (E_RNA) where: Base-Base interactions energy: -49.629 where: short stacking energy: -43.725 Base-Backbone interact. energy: 0.768 local terms energy: -66.939983 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -10.019 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -346.369791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.369791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.369791 (E_RNA) where: Base-Base interactions energy: -231.332 where: short stacking energy: -93.358 Base-Backbone interact. energy: 0.085 local terms energy: -115.123082 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -31.134 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -334.875039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.875039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.875039 (E_RNA) where: Base-Base interactions energy: -218.786 where: short stacking energy: -102.219 Base-Backbone interact. energy: -0.592 local terms energy: -115.497474 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -31.489 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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -316.542363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.542363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.542363 (E_RNA) where: Base-Base interactions energy: -226.881 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.154 local terms energy: -89.506926 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -21.147 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: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -296.090962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.090962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.090962 (E_RNA) where: Base-Base interactions energy: -188.202 where: short stacking energy: -97.781 Base-Backbone interact. energy: -0.118 local terms energy: -107.770873 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -32.251 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: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -291.069552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.069552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.069552 (E_RNA) where: Base-Base interactions energy: -193.555 where: short stacking energy: -85.747 Base-Backbone interact. energy: -0.540 local terms energy: -96.974819 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -20.657 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -289.046561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.046561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.046561 (E_RNA) where: Base-Base interactions energy: -189.651 where: short stacking energy: -86.788 Base-Backbone interact. energy: 0.659 local terms energy: -100.054102 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -26.477 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: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -269.816877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.816877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.816877 (E_RNA) where: Base-Base interactions energy: -178.303 where: short stacking energy: -81.592 Base-Backbone interact. energy: -1.376 local terms energy: -90.138063 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -19.807 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: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -248.727925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.727925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.727925 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -74.974 Base-Backbone interact. energy: -0.839 local terms energy: -90.245953 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -18.088 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: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -102.249220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.249220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.249220 (E_RNA) where: Base-Base interactions energy: -47.100 where: short stacking energy: -41.799 Base-Backbone interact. energy: -1.261 local terms energy: -53.887812 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -6.953 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -2.287 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: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -101.418295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.418295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.418295 (E_RNA) where: Base-Base interactions energy: -32.925 where: short stacking energy: -26.673 Base-Backbone interact. energy: -0.791 local terms energy: -67.702341 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: 5.147 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -347.747146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.747146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.747146 (E_RNA) where: Base-Base interactions energy: -234.532 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.712 local terms energy: -112.503163 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -32.882 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -330.146436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.146436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.146436 (E_RNA) where: Base-Base interactions energy: -217.425 where: short stacking energy: -107.710 Base-Backbone interact. energy: -0.012 local terms energy: -112.709147 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -29.108 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -320.112731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.112731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.112731 (E_RNA) where: Base-Base interactions energy: -214.735 where: short stacking energy: -91.095 Base-Backbone interact. energy: -0.033 local terms energy: -105.345070 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -25.400 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: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -290.464887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.464887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.464887 (E_RNA) where: Base-Base interactions energy: -188.549 where: short stacking energy: -97.869 Base-Backbone interact. energy: -0.031 local terms energy: -101.884820 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -28.902 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: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -286.770430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.770430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.770430 (E_RNA) where: Base-Base interactions energy: -190.216 where: short stacking energy: -96.802 Base-Backbone interact. energy: -0.032 local terms energy: -96.523096 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -25.440 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: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -288.464827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.464827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.464827 (E_RNA) where: Base-Base interactions energy: -192.511 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.006 local terms energy: -95.948350 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -28.553 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -269.210789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.210789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.210789 (E_RNA) where: Base-Base interactions energy: -183.582 where: short stacking energy: -100.234 Base-Backbone interact. energy: -0.049 local terms energy: -85.579842 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -9.547 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -25.823 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -199.240957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.240957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.240957 (E_RNA) where: Base-Base interactions energy: -115.876 where: short stacking energy: -56.856 Base-Backbone interact. energy: 0.024 local terms energy: -83.389259 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -9.295 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: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -110.503160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.503160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.503160 (E_RNA) where: Base-Base interactions energy: -44.229 where: short stacking energy: -35.291 Base-Backbone interact. energy: -0.117 local terms energy: -66.156844 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -0.991 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -112.367764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.367764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.367764 (E_RNA) where: Base-Base interactions energy: -38.772 where: short stacking energy: -30.156 Base-Backbone interact. energy: -0.383 local terms energy: -73.213430 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -4.291 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: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -335.507311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.507311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.507311 (E_RNA) where: Base-Base interactions energy: -219.526 where: short stacking energy: -98.952 Base-Backbone interact. energy: -1.651 local terms energy: -114.329996 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -30.285 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -338.792653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.792653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.792653 (E_RNA) where: Base-Base interactions energy: -224.283 where: short stacking energy: -94.602 Base-Backbone interact. energy: -0.874 local terms energy: -113.635179 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -29.034 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: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -298.843877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.843877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.843877 (E_RNA) where: Base-Base interactions energy: -205.231 where: short stacking energy: -91.651 Base-Backbone interact. energy: -0.085 local terms energy: -93.527391 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -23.277 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: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -282.606007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.606007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.606007 (E_RNA) where: Base-Base interactions energy: -191.450 where: short stacking energy: -87.187 Base-Backbone interact. energy: -1.291 local terms energy: -89.864945 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -20.883 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: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -257.137291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.137291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.137291 (E_RNA) where: Base-Base interactions energy: -163.000 where: short stacking energy: -70.484 Base-Backbone interact. energy: -0.127 local terms energy: -94.010458 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -15.414 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: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -290.157690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.157690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.157690 (E_RNA) where: Base-Base interactions energy: -193.553 where: short stacking energy: -84.754 Base-Backbone interact. energy: 0.758 local terms energy: -97.362835 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -21.656 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -260.328739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.328739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.328739 (E_RNA) where: Base-Base interactions energy: -172.891 where: short stacking energy: -78.416 Base-Backbone interact. energy: -0.764 local terms energy: -86.673507 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -18.593 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -213.202228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.202228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.202228 (E_RNA) where: Base-Base interactions energy: -138.861 where: short stacking energy: -60.417 Base-Backbone interact. energy: 0.131 local terms energy: -74.472359 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -16.368 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: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -115.855632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.855632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.855632 (E_RNA) where: Base-Base interactions energy: -47.669 where: short stacking energy: -34.705 Base-Backbone interact. energy: -0.221 local terms energy: -67.965571 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -1.902 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: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -100.258988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.258988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.258988 (E_RNA) where: Base-Base interactions energy: -29.346 where: short stacking energy: -26.367 Base-Backbone interact. energy: -0.763 local terms energy: -70.149903 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -0.692 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: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -338.189753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.189753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.189753 (E_RNA) where: Base-Base interactions energy: -232.878 where: short stacking energy: -103.132 Base-Backbone interact. energy: -0.643 local terms energy: -104.668424 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -28.990 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: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -332.078827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.078827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.078827 (E_RNA) where: Base-Base interactions energy: -226.435 where: short stacking energy: -91.329 Base-Backbone interact. energy: -1.179 local terms energy: -104.465231 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -25.682 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -304.039669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.039669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.039669 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -86.794 Base-Backbone interact. energy: -0.042 local terms energy: -103.221623 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -23.358 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: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -300.617427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.617427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.617427 (E_RNA) where: Base-Base interactions energy: -203.582 where: short stacking energy: -89.348 Base-Backbone interact. energy: -0.136 local terms energy: -96.899718 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -17.429 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -258.670983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.670983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.670983 (E_RNA) where: Base-Base interactions energy: -168.909 where: short stacking energy: -74.577 Base-Backbone interact. energy: -0.098 local terms energy: -89.663871 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -13.273 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: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -253.695114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.695114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.695114 (E_RNA) where: Base-Base interactions energy: -170.442 where: short stacking energy: -75.793 Base-Backbone interact. energy: -0.127 local terms energy: -83.125905 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -11.644 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: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -276.273067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.273067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.273067 (E_RNA) where: Base-Base interactions energy: -189.599 where: short stacking energy: -83.403 Base-Backbone interact. energy: -0.086 local terms energy: -86.588677 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -24.912 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: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -226.441164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.441164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.441164 (E_RNA) where: Base-Base interactions energy: -142.531 where: short stacking energy: -63.242 Base-Backbone interact. energy: -0.171 local terms energy: -83.738580 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -12.759 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: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -116.610014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.610014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.610014 (E_RNA) where: Base-Base interactions energy: -52.249 where: short stacking energy: -29.514 Base-Backbone interact. energy: 0.170 local terms energy: -64.530186 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -2.551 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: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -94.679726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.679726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.679726 (E_RNA) where: Base-Base interactions energy: -29.266 where: short stacking energy: -28.063 Base-Backbone interact. energy: -0.404 local terms energy: -65.010405 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: 0.633 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -337.397670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.397670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.397670 (E_RNA) where: Base-Base interactions energy: -232.676 where: short stacking energy: -98.672 Base-Backbone interact. energy: -0.005 local terms energy: -104.716609 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -29.350 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -330.467588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.467588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.467588 (E_RNA) where: Base-Base interactions energy: -224.730 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.619 local terms energy: -105.118940 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -32.553 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: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -285.358970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.358970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.358970 (E_RNA) where: Base-Base interactions energy: -194.855 where: short stacking energy: -91.825 Base-Backbone interact. energy: -0.049 local terms energy: -90.455119 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -22.430 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: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -315.200791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.200791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.200791 (E_RNA) where: Base-Base interactions energy: -213.023 where: short stacking energy: -88.467 Base-Backbone interact. energy: 0.256 local terms energy: -102.433907 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -28.248 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: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -261.846812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.846812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.846812 (E_RNA) where: Base-Base interactions energy: -158.549 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.651 local terms energy: -102.647157 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -23.022 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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -265.287652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.287652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.287652 (E_RNA) where: Base-Base interactions energy: -177.596 where: short stacking energy: -80.003 Base-Backbone interact. energy: 2.822 local terms energy: -90.513420 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -19.847 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: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -268.868879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.868879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.868879 (E_RNA) where: Base-Base interactions energy: -171.977 where: short stacking energy: -86.993 Base-Backbone interact. energy: -0.666 local terms energy: -96.225313 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -25.781 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: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -203.004812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.004812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.004812 (E_RNA) where: Base-Base interactions energy: -127.246 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.340 local terms energy: -75.419504 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -13.527 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -131.391995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.391995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.391995 (E_RNA) where: Base-Base interactions energy: -63.577 where: short stacking energy: -37.692 Base-Backbone interact. energy: -0.734 local terms energy: -67.081442 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -0.376 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -107.633013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.633013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.633013 (E_RNA) where: Base-Base interactions energy: -37.246 where: short stacking energy: -37.246 Base-Backbone interact. energy: -0.018 local terms energy: -70.368766 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -6.871 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: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -343.082970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.082970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.082970 (E_RNA) where: Base-Base interactions energy: -230.348 where: short stacking energy: -105.746 Base-Backbone interact. energy: 0.470 local terms energy: -113.205443 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -28.240 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: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -307.949012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.949012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.949012 (E_RNA) where: Base-Base interactions energy: -204.961 where: short stacking energy: -97.858 Base-Backbone interact. energy: -0.623 local terms energy: -102.365142 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -24.056 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: 487 Temperature: 1.000000 Total energy: -304.126245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.126245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.126245 (E_RNA) where: Base-Base interactions energy: -207.961 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.115 local terms energy: -96.050322 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -27.994 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: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -317.057208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.057208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.057208 (E_RNA) where: Base-Base interactions energy: -206.148 where: short stacking energy: -103.096 Base-Backbone interact. energy: -0.240 local terms energy: -110.669286 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -28.249 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: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -270.263432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.263432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.263432 (E_RNA) where: Base-Base interactions energy: -176.141 where: short stacking energy: -83.621 Base-Backbone interact. energy: -0.879 local terms energy: -93.243585 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -18.009 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -296.894981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.894981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.894981 (E_RNA) where: Base-Base interactions energy: -202.860 where: short stacking energy: -77.311 Base-Backbone interact. energy: -0.173 local terms energy: -93.862198 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -21.975 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: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -253.311418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.311418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.311418 (E_RNA) where: Base-Base interactions energy: -161.179 where: short stacking energy: -74.109 Base-Backbone interact. energy: -0.149 local terms energy: -91.983138 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -16.838 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: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -124.168512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.168512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.168512 (E_RNA) where: Base-Base interactions energy: -51.076 where: short stacking energy: -42.097 Base-Backbone interact. energy: -0.203 local terms energy: -72.890283 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -5.987 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: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -222.877661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.877661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.877661 (E_RNA) where: Base-Base interactions energy: -134.231 where: short stacking energy: -70.561 Base-Backbone interact. energy: -0.044 local terms energy: -88.602363 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -17.977 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: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -103.714397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.714397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.714397 (E_RNA) where: Base-Base interactions energy: -37.815 where: short stacking energy: -33.768 Base-Backbone interact. energy: -0.231 local terms energy: -65.668675 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -4.117 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: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -347.507980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.507980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.507980 (E_RNA) where: Base-Base interactions energy: -242.600 where: short stacking energy: -108.573 Base-Backbone interact. energy: -0.011 local terms energy: -104.896466 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -28.818 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: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -310.088003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.088003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.088003 (E_RNA) where: Base-Base interactions energy: -210.438 where: short stacking energy: -94.413 Base-Backbone interact. energy: 1.108 local terms energy: -100.758360 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -26.521 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: 488 Temperature: 1.000000 Total energy: -318.828286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.828286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.828286 (E_RNA) where: Base-Base interactions energy: -225.178 where: short stacking energy: -102.020 Base-Backbone interact. energy: -1.299 local terms energy: -92.351314 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -24.258 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: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -313.818906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.818906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.818906 (E_RNA) where: Base-Base interactions energy: -202.335 where: short stacking energy: -92.638 Base-Backbone interact. energy: 0.053 local terms energy: -111.536568 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -27.077 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: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -299.257622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.257622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.257622 (E_RNA) where: Base-Base interactions energy: -193.780 where: short stacking energy: -102.181 Base-Backbone interact. energy: -0.007 local terms energy: -105.470075 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -28.812 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -265.668976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.668976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.668976 (E_RNA) where: Base-Base interactions energy: -182.192 where: short stacking energy: -77.141 Base-Backbone interact. energy: -0.209 local terms energy: -83.268345 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -12.926 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -260.434943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.434943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.434943 (E_RNA) where: Base-Base interactions energy: -174.363 where: short stacking energy: -85.361 Base-Backbone interact. energy: -0.336 local terms energy: -85.735525 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -15.655 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -120.817325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.817325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.817325 (E_RNA) where: Base-Base interactions energy: -48.202 where: short stacking energy: -32.900 Base-Backbone interact. energy: 0.069 local terms energy: -72.684495 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -6.049 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: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -186.956741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.956741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.956741 (E_RNA) where: Base-Base interactions energy: -113.883 where: short stacking energy: -63.116 Base-Backbone interact. energy: 0.293 local terms energy: -73.366797 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -10.568 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: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -105.101321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.101321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.101321 (E_RNA) where: Base-Base interactions energy: -49.160 where: short stacking energy: -45.398 Base-Backbone interact. energy: -0.290 local terms energy: -55.651360 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -3.513 tors. eta vs tors. theta energy: -11.106 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: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -341.554268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.554268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.554268 (E_RNA) where: Base-Base interactions energy: -230.844 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.104 local terms energy: -110.606815 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -29.367 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: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -336.953558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.953558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.953558 (E_RNA) where: Base-Base interactions energy: -227.326 where: short stacking energy: -99.780 Base-Backbone interact. energy: -0.190 local terms energy: -109.437299 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -29.313 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: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -318.068773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.068773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.068773 (E_RNA) where: Base-Base interactions energy: -215.832 where: short stacking energy: -98.114 Base-Backbone interact. energy: -0.095 local terms energy: -102.141839 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -26.788 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -289.832580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.832580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.832580 (E_RNA) where: Base-Base interactions energy: -189.820 where: short stacking energy: -94.467 Base-Backbone interact. energy: -0.802 local terms energy: -99.210875 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -25.747 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: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -265.781662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.781662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.781662 (E_RNA) where: Base-Base interactions energy: -169.115 where: short stacking energy: -72.738 Base-Backbone interact. energy: -0.845 local terms energy: -95.821535 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -18.684 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: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -273.586948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.586948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.586948 (E_RNA) where: Base-Base interactions energy: -176.199 where: short stacking energy: -81.742 Base-Backbone interact. energy: -0.280 local terms energy: -97.108194 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -18.375 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: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -246.804272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.804272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.804272 (E_RNA) where: Base-Base interactions energy: -157.763 where: short stacking energy: -73.492 Base-Backbone interact. energy: -1.000 local terms energy: -88.041506 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -17.272 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: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -194.428711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.428711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.428711 (E_RNA) where: Base-Base interactions energy: -113.121 where: short stacking energy: -58.067 Base-Backbone interact. energy: -0.297 local terms energy: -81.011021 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -13.113 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -118.927156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.927156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.927156 (E_RNA) where: Base-Base interactions energy: -52.509 where: short stacking energy: -52.509 Base-Backbone interact. energy: -0.119 local terms energy: -66.298801 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -7.399 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: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -114.855787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.855787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.855787 (E_RNA) where: Base-Base interactions energy: -48.942 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.317 local terms energy: -65.597124 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -7.217 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: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -339.256782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.256782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.256782 (E_RNA) where: Base-Base interactions energy: -230.998 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.243 local terms energy: -108.015961 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -28.164 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: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -332.578240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.578240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.578240 (E_RNA) where: Base-Base interactions energy: -227.333 where: short stacking energy: -95.629 Base-Backbone interact. energy: -0.013 local terms energy: -105.232275 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -25.966 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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -313.986681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.986681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.986681 (E_RNA) where: Base-Base interactions energy: -215.072 where: short stacking energy: -93.495 Base-Backbone interact. energy: 2.011 local terms energy: -100.925405 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -26.207 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: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -285.178810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.178810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.178810 (E_RNA) where: Base-Base interactions energy: -184.586 where: short stacking energy: -89.881 Base-Backbone interact. energy: -0.178 local terms energy: -100.414552 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -23.277 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: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -283.496522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.496522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.496522 (E_RNA) where: Base-Base interactions energy: -187.351 where: short stacking energy: -81.845 Base-Backbone interact. energy: -0.646 local terms energy: -95.499004 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -23.558 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -270.670780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.670780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.670780 (E_RNA) where: Base-Base interactions energy: -174.909 where: short stacking energy: -86.027 Base-Backbone interact. energy: -0.023 local terms energy: -95.738912 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -26.118 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -246.342438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.342438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.342438 (E_RNA) where: Base-Base interactions energy: -154.004 where: short stacking energy: -74.387 Base-Backbone interact. energy: -0.205 local terms energy: -92.133698 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -18.485 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: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -196.641786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.641786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.641786 (E_RNA) where: Base-Base interactions energy: -119.505 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.027 local terms energy: -77.109351 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -9.259 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -110.839349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.839349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.839349 (E_RNA) where: Base-Base interactions energy: -37.879 where: short stacking energy: -27.761 Base-Backbone interact. energy: -1.311 local terms energy: -71.649002 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -4.391 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -108.654718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.654718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.654718 (E_RNA) where: Base-Base interactions energy: -38.973 where: short stacking energy: -34.108 Base-Backbone interact. energy: 0.282 local terms energy: -69.962883 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -2.319 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -332.936730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.936730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.936730 (E_RNA) where: Base-Base interactions energy: -224.025 where: short stacking energy: -99.060 Base-Backbone interact. energy: -0.023 local terms energy: -108.889105 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -27.151 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -331.762426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.762426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.762426 (E_RNA) where: Base-Base interactions energy: -225.470 where: short stacking energy: -106.795 Base-Backbone interact. energy: -0.610 local terms energy: -105.682733 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -28.886 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: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -338.339687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.339687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.339687 (E_RNA) where: Base-Base interactions energy: -236.972 where: short stacking energy: -106.847 Base-Backbone interact. energy: -0.608 local terms energy: -100.759239 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -29.780 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: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -306.272753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.272753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.272753 (E_RNA) where: Base-Base interactions energy: -208.520 where: short stacking energy: -79.557 Base-Backbone interact. energy: -0.472 local terms energy: -97.280512 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -20.409 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: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -281.256769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.256769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.256769 (E_RNA) where: Base-Base interactions energy: -187.314 where: short stacking energy: -87.343 Base-Backbone interact. energy: -0.050 local terms energy: -93.892338 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -24.399 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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -246.493397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.493397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.493397 (E_RNA) where: Base-Base interactions energy: -152.971 where: short stacking energy: -76.575 Base-Backbone interact. energy: -0.683 local terms energy: -92.839900 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -16.697 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: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -253.335334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.335334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.335334 (E_RNA) where: Base-Base interactions energy: -164.424 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.658 local terms energy: -88.252854 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -20.776 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: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -190.834675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.834675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.834675 (E_RNA) where: Base-Base interactions energy: -111.656 where: short stacking energy: -53.145 Base-Backbone interact. energy: 0.752 local terms energy: -79.930513 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -13.891 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -116.006206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.006206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.006206 (E_RNA) where: Base-Base interactions energy: -44.077 where: short stacking energy: -43.148 Base-Backbone interact. energy: -1.024 local terms energy: -70.905286 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -4.384 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: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -104.297160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.297160 (E_RNA) where: Base-Base interactions energy: -37.951 where: short stacking energy: -29.118 Base-Backbone interact. energy: -0.648 local terms energy: -65.698025 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: 1.742 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -342.727932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.727932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.727932 (E_RNA) where: Base-Base interactions energy: -232.057 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.005 local terms energy: -110.665654 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -32.119 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: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -325.981772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.981772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.981772 (E_RNA) where: Base-Base interactions energy: -219.295 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.288 local terms energy: -106.398638 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -26.674 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: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -314.000400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.000400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.000400 (E_RNA) where: Base-Base interactions energy: -217.908 where: short stacking energy: -93.098 Base-Backbone interact. energy: -0.298 local terms energy: -95.794431 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -26.063 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: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -299.862277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.862277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.862277 (E_RNA) where: Base-Base interactions energy: -199.251 where: short stacking energy: -87.643 Base-Backbone interact. energy: -0.070 local terms energy: -100.540596 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -22.110 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: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -290.475542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.475542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.475542 (E_RNA) where: Base-Base interactions energy: -183.947 where: short stacking energy: -82.201 Base-Backbone interact. energy: -1.516 local terms energy: -105.012664 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -25.502 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: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -260.682600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.682600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.682600 (E_RNA) where: Base-Base interactions energy: -178.433 where: short stacking energy: -86.912 Base-Backbone interact. energy: 4.283 local terms energy: -86.532998 where: bonds (distance) C4'-P energy: -10.061 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -20.577 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: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -263.829396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.829396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.829396 (E_RNA) where: Base-Base interactions energy: -176.966 where: short stacking energy: -80.073 Base-Backbone interact. energy: 0.109 local terms energy: -86.972945 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -20.032 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: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -181.612008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.612008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.612008 (E_RNA) where: Base-Base interactions energy: -106.470 where: short stacking energy: -57.295 Base-Backbone interact. energy: -1.981 local terms energy: -73.160961 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -10.876 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: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -105.131276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.131276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.131276 (E_RNA) where: Base-Base interactions energy: -32.063 where: short stacking energy: -30.070 Base-Backbone interact. energy: -0.601 local terms energy: -72.467271 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -5.669 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: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -106.994108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.994108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.994108 (E_RNA) where: Base-Base interactions energy: -41.525 where: short stacking energy: -39.062 Base-Backbone interact. energy: -0.782 local terms energy: -64.686790 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -4.764 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: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -344.076516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.076516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.076516 (E_RNA) where: Base-Base interactions energy: -237.959 where: short stacking energy: -101.475 Base-Backbone interact. energy: -0.582 local terms energy: -105.535543 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -28.137 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: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -333.069472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.069472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.069472 (E_RNA) where: Base-Base interactions energy: -227.575 where: short stacking energy: -89.703 Base-Backbone interact. energy: -0.685 local terms energy: -104.809411 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -25.189 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: 493 Temperature: 1.000000 Total energy: -324.198535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.198535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.198535 (E_RNA) where: Base-Base interactions energy: -227.226 where: short stacking energy: -101.578 Base-Backbone interact. energy: -0.072 local terms energy: -96.900687 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -27.669 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: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -287.306196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.306196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.306196 (E_RNA) where: Base-Base interactions energy: -187.923 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.505 local terms energy: -98.878024 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -22.633 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: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -292.593760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.593760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.593760 (E_RNA) where: Base-Base interactions energy: -193.124 where: short stacking energy: -89.248 Base-Backbone interact. energy: -0.047 local terms energy: -99.422901 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -22.131 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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -266.454589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.454589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.454589 (E_RNA) where: Base-Base interactions energy: -170.104 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.136 local terms energy: -96.215057 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -19.560 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: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -256.560123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.560123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.560123 (E_RNA) where: Base-Base interactions energy: -162.768 where: short stacking energy: -70.917 Base-Backbone interact. energy: -0.165 local terms energy: -93.627245 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -21.203 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: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -180.427836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.427836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.427836 (E_RNA) where: Base-Base interactions energy: -110.620 where: short stacking energy: -48.495 Base-Backbone interact. energy: -0.129 local terms energy: -69.678774 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -7.274 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: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -109.499531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.499531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.499531 (E_RNA) where: Base-Base interactions energy: -41.353 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.862 local terms energy: -67.283785 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -2.486 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -114.036827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.036827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.036827 (E_RNA) where: Base-Base interactions energy: -44.664 where: short stacking energy: -26.634 Base-Backbone interact. energy: 2.558 local terms energy: -71.931539 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -3.065 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: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -332.879545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.879545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.879545 (E_RNA) where: Base-Base interactions energy: -226.684 where: short stacking energy: -94.662 Base-Backbone interact. energy: -0.037 local terms energy: -106.157857 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -27.543 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: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -339.394566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.394566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.394566 (E_RNA) where: Base-Base interactions energy: -225.404 where: short stacking energy: -111.268 Base-Backbone interact. energy: -0.011 local terms energy: -113.980060 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -31.968 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: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -285.795952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.795952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.795952 (E_RNA) where: Base-Base interactions energy: -187.246 where: short stacking energy: -92.761 Base-Backbone interact. energy: -0.025 local terms energy: -98.525134 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -21.334 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: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -317.256655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.256655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.256655 (E_RNA) where: Base-Base interactions energy: -214.816 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.010 local terms energy: -102.430276 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -30.784 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: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -290.284167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.284167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.284167 (E_RNA) where: Base-Base interactions energy: -200.212 where: short stacking energy: -94.103 Base-Backbone interact. energy: -0.095 local terms energy: -89.977126 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -27.358 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -282.522730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.522730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.522730 (E_RNA) where: Base-Base interactions energy: -192.070 where: short stacking energy: -89.224 Base-Backbone interact. energy: -0.609 local terms energy: -89.843651 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -26.745 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: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -193.711783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.711783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.711783 (E_RNA) where: Base-Base interactions energy: -96.685 where: short stacking energy: -58.819 Base-Backbone interact. energy: 0.804 local terms energy: -97.830648 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -16.095 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -215.416041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.416041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.416041 (E_RNA) where: Base-Base interactions energy: -136.235 where: short stacking energy: -62.214 Base-Backbone interact. energy: -0.779 local terms energy: -78.402877 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -10.680 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: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -107.442303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.442303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.442303 (E_RNA) where: Base-Base interactions energy: -47.993 where: short stacking energy: -47.993 Base-Backbone interact. energy: -0.239 local terms energy: -59.210311 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -3.712 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -106.938728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.938728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.938728 (E_RNA) where: Base-Base interactions energy: -37.767 where: short stacking energy: -37.459 Base-Backbone interact. energy: -0.947 local terms energy: -68.224881 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: 1.150 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: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -336.612178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.612178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.612178 (E_RNA) where: Base-Base interactions energy: -225.654 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.713 local terms energy: -110.244877 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -25.251 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: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -321.376846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.376846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.376846 (E_RNA) where: Base-Base interactions energy: -205.876 where: short stacking energy: -103.198 Base-Backbone interact. energy: -0.009 local terms energy: -115.491660 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -32.800 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: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -321.743608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.743608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.743608 (E_RNA) where: Base-Base interactions energy: -225.800 where: short stacking energy: -95.774 Base-Backbone interact. energy: -0.163 local terms energy: -95.781018 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -23.994 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: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -314.647474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.647474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.647474 (E_RNA) where: Base-Base interactions energy: -220.148 where: short stacking energy: -94.236 Base-Backbone interact. energy: -0.163 local terms energy: -94.336743 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -23.780 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: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -284.986134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.986134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.986134 (E_RNA) where: Base-Base interactions energy: -180.145 where: short stacking energy: -92.600 Base-Backbone interact. energy: -1.390 local terms energy: -103.450971 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -25.722 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: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -282.727658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.727658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.727658 (E_RNA) where: Base-Base interactions energy: -198.502 where: short stacking energy: -89.820 Base-Backbone interact. energy: -0.139 local terms energy: -84.086799 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -18.175 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: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -210.786216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.786216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.786216 (E_RNA) where: Base-Base interactions energy: -133.955 where: short stacking energy: -64.777 Base-Backbone interact. energy: -0.188 local terms energy: -76.643717 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -11.119 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -206.034466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.034466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.034466 (E_RNA) where: Base-Base interactions energy: -124.723 where: short stacking energy: -50.277 Base-Backbone interact. energy: -1.021 local terms energy: -80.290212 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -10.011 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -115.806370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.806370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.806370 (E_RNA) where: Base-Base interactions energy: -41.874 where: short stacking energy: -37.537 Base-Backbone interact. energy: -1.451 local terms energy: -72.481873 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -7.297 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: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -99.417926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.417926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.417926 (E_RNA) where: Base-Base interactions energy: -39.928 where: short stacking energy: -26.474 Base-Backbone interact. energy: -1.194 local terms energy: -58.295823 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -0.864 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: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -321.805025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.805025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.805025 (E_RNA) where: Base-Base interactions energy: -223.412 where: short stacking energy: -101.130 Base-Backbone interact. energy: 0.228 local terms energy: -98.621349 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -24.955 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: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -325.734361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.734361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.734361 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -87.212 Base-Backbone interact. energy: -0.660 local terms energy: -105.227714 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -22.024 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: 496 Temperature: 1.000000 Total energy: -335.546712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.546712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.546712 (E_RNA) where: Base-Base interactions energy: -229.415 where: short stacking energy: -104.646 Base-Backbone interact. energy: -0.692 local terms energy: -105.439689 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -26.754 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: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -320.165685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.165685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.165685 (E_RNA) where: Base-Base interactions energy: -221.789 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.311 local terms energy: -98.065319 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -28.628 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: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -305.163671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.163671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.163671 (E_RNA) where: Base-Base interactions energy: -215.211 where: short stacking energy: -90.465 Base-Backbone interact. energy: 4.813 local terms energy: -94.765791 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -25.047 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: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -287.462957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.462957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.462957 (E_RNA) where: Base-Base interactions energy: -190.470 where: short stacking energy: -87.056 Base-Backbone interact. energy: 0.098 local terms energy: -97.091485 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -20.847 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -197.526603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.526603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.526603 (E_RNA) where: Base-Base interactions energy: -113.876 where: short stacking energy: -50.728 Base-Backbone interact. energy: -0.199 local terms energy: -83.451724 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -13.347 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: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -215.493674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.493674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.493674 (E_RNA) where: Base-Base interactions energy: -135.919 where: short stacking energy: -52.949 Base-Backbone interact. energy: -0.840 local terms energy: -78.734446 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -8.389 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: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -101.422602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.422602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.422602 (E_RNA) where: Base-Base interactions energy: -30.040 where: short stacking energy: -25.866 Base-Backbone interact. energy: -0.447 local terms energy: -70.935942 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: 0.476 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: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -98.259304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.259304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.259304 (E_RNA) where: Base-Base interactions energy: -32.205 where: short stacking energy: -32.205 Base-Backbone interact. energy: 0.223 local terms energy: -66.277274 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -0.984 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: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -330.947537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.947537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.947537 (E_RNA) where: Base-Base interactions energy: -220.784 where: short stacking energy: -101.194 Base-Backbone interact. energy: 0.496 local terms energy: -110.659525 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -28.683 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: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -327.642899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.642899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.642899 (E_RNA) where: Base-Base interactions energy: -223.273 where: short stacking energy: -96.693 Base-Backbone interact. energy: -0.342 local terms energy: -104.028387 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -30.357 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: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -325.320548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.320548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.320548 (E_RNA) where: Base-Base interactions energy: -223.473 where: short stacking energy: -92.809 Base-Backbone interact. energy: -0.507 local terms energy: -101.340097 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -26.360 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: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -313.081310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.081310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.081310 (E_RNA) where: Base-Base interactions energy: -213.189 where: short stacking energy: -92.015 Base-Backbone interact. energy: -0.147 local terms energy: -99.745482 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -22.785 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: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -315.521468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.521468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.521468 (E_RNA) where: Base-Base interactions energy: -206.844 where: short stacking energy: -93.981 Base-Backbone interact. energy: -0.785 local terms energy: -107.892487 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -27.334 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -281.315457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.315457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.315457 (E_RNA) where: Base-Base interactions energy: -186.478 where: short stacking energy: -72.912 Base-Backbone interact. energy: -0.543 local terms energy: -94.294773 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -23.746 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: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -215.760184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.760184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.760184 (E_RNA) where: Base-Base interactions energy: -126.175 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.095 local terms energy: -89.490516 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -17.320 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: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -232.361551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.361551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.361551 (E_RNA) where: Base-Base interactions energy: -156.502 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.401 local terms energy: -75.458428 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -13.641 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: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -119.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.582367 (E_RNA) where: Base-Base interactions energy: -42.041 where: short stacking energy: -42.041 Base-Backbone interact. energy: -0.130 local terms energy: -77.411130 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -9.725 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: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -110.433936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.433936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.433936 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.260 local terms energy: -68.103558 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: 0.865 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: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -329.535498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.535498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.535498 (E_RNA) where: Base-Base interactions energy: -222.048 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.086 local terms energy: -107.400877 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -26.531 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: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -327.586271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.586271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.586271 (E_RNA) where: Base-Base interactions energy: -222.048 where: short stacking energy: -83.470 Base-Backbone interact. energy: -0.629 local terms energy: -104.908940 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -26.551 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: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -322.152592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.152592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.152592 (E_RNA) where: Base-Base interactions energy: -227.251 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.754 local terms energy: -94.147224 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -26.582 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -297.913024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.913024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.913024 (E_RNA) where: Base-Base interactions energy: -194.450 where: short stacking energy: -98.596 Base-Backbone interact. energy: -0.095 local terms energy: -103.367383 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -28.285 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: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -311.964435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.964435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.964435 (E_RNA) where: Base-Base interactions energy: -214.567 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.396 local terms energy: -97.000826 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -20.912 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: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -256.133967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.133967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.133967 (E_RNA) where: Base-Base interactions energy: -172.554 where: short stacking energy: -73.766 Base-Backbone interact. energy: -0.133 local terms energy: -83.446767 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -16.843 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: 7, replica: 6 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -217.543600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.543600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.543600 (E_RNA) where: Base-Base interactions energy: -140.409 where: short stacking energy: -71.056 Base-Backbone interact. energy: 0.276 local terms energy: -77.410924 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -11.638 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -204.089506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.089506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.089506 (E_RNA) where: Base-Base interactions energy: -117.835 where: short stacking energy: -66.070 Base-Backbone interact. energy: 1.538 local terms energy: -87.792695 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -19.094 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: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -106.918243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.918243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.918243 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -32.066 Base-Backbone interact. energy: 0.796 local terms energy: -62.914552 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: 1.976 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: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -108.924955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.924955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.924955 (E_RNA) where: Base-Base interactions energy: -52.601 where: short stacking energy: -26.520 Base-Backbone interact. energy: -0.209 local terms energy: -56.115527 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: 1.298 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: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -325.781673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.781673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.781673 (E_RNA) where: Base-Base interactions energy: -219.427 where: short stacking energy: -106.238 Base-Backbone interact. energy: -0.009 local terms energy: -106.345786 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -29.190 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: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -338.840869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.840869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.840869 (E_RNA) where: Base-Base interactions energy: -233.457 where: short stacking energy: -90.322 Base-Backbone interact. energy: -0.203 local terms energy: -105.181288 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -25.865 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: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -305.794349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.794349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.794349 (E_RNA) where: Base-Base interactions energy: -203.980 where: short stacking energy: -96.393 Base-Backbone interact. energy: -0.457 local terms energy: -101.357654 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -21.864 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: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -318.234032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.234032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.234032 (E_RNA) where: Base-Base interactions energy: -227.821 where: short stacking energy: -105.792 Base-Backbone interact. energy: -1.066 local terms energy: -89.346962 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -26.768 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: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -292.495066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.495066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.495066 (E_RNA) where: Base-Base interactions energy: -196.719 where: short stacking energy: -91.146 Base-Backbone interact. energy: -0.020 local terms energy: -95.755968 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -27.856 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: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -239.823004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.823004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.823004 (E_RNA) where: Base-Base interactions energy: -148.392 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.983 local terms energy: -90.447996 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -13.519 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: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -201.905562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.905562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.905562 (E_RNA) where: Base-Base interactions energy: -123.187 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.092 local terms energy: -78.626866 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -12.376 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -193.053385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.053385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.053385 (E_RNA) where: Base-Base interactions energy: -116.458 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.921 local terms energy: -75.674329 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -0.942 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: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -126.825701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.825701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.825701 (E_RNA) where: Base-Base interactions energy: -59.355 where: short stacking energy: -56.249 Base-Backbone interact. energy: 0.114 local terms energy: -67.584465 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -3.071 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: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -98.914380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.914380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.914380 (E_RNA) where: Base-Base interactions energy: -42.673 where: short stacking energy: -26.899 Base-Backbone interact. energy: -0.373 local terms energy: -55.869027 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: 5.503 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: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -344.055903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.055903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.055903 (E_RNA) where: Base-Base interactions energy: -234.719 where: short stacking energy: -95.280 Base-Backbone interact. energy: -0.102 local terms energy: -109.234937 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -26.791 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: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -319.711538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.711538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.711538 (E_RNA) where: Base-Base interactions energy: -211.246 where: short stacking energy: -107.901 Base-Backbone interact. energy: -0.147 local terms energy: -108.318381 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -30.419 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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -338.353650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.353650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.353650 (E_RNA) where: Base-Base interactions energy: -226.178 where: short stacking energy: -98.591 Base-Backbone interact. energy: -0.040 local terms energy: -112.135869 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -29.758 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: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -315.434333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.434333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.434333 (E_RNA) where: Base-Base interactions energy: -215.627 where: short stacking energy: -81.307 Base-Backbone interact. energy: -1.334 local terms energy: -98.474016 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -20.731 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: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -288.022823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.022823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.022823 (E_RNA) where: Base-Base interactions energy: -191.467 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.797 local terms energy: -95.758765 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -18.148 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: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -280.649907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.649907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.649907 (E_RNA) where: Base-Base interactions energy: -187.653 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.489 local terms energy: -92.508579 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -22.976 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: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -213.621386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.621386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.621386 (E_RNA) where: Base-Base interactions energy: -141.954 where: short stacking energy: -66.455 Base-Backbone interact. energy: -0.417 local terms energy: -71.250233 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -4.425 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: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -226.914117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.914117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.914117 (E_RNA) where: Base-Base interactions energy: -145.439 where: short stacking energy: -71.580 Base-Backbone interact. energy: -0.199 local terms energy: -81.276653 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -16.038 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: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -141.367937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.367937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.367937 (E_RNA) where: Base-Base interactions energy: -70.786 where: short stacking energy: -45.281 Base-Backbone interact. energy: -0.170 local terms energy: -70.411505 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -4.270 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: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -107.941528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.941528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.941528 (E_RNA) where: Base-Base interactions energy: -40.735 where: short stacking energy: -36.433 Base-Backbone interact. energy: -0.018 local terms energy: -67.188783 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -4.311 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) out arg RESULTS//1/Ile-AAT-1-68c3ddd2_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -342.048992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.048992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.048992 (E_RNA) where: Base-Base interactions energy: -233.401 where: short stacking energy: -101.707 Base-Backbone interact. energy: -0.627 local terms energy: -108.021663 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -31.698 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: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -342.402330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.402330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.402330 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.587 local terms energy: -112.215960 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -29.116 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: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -317.929273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.929273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.929273 (E_RNA) where: Base-Base interactions energy: -211.409 where: short stacking energy: -104.062 Base-Backbone interact. energy: 0.610 local terms energy: -107.130535 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -30.798 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -298.099227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.099227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.099227 (E_RNA) where: Base-Base interactions energy: -203.000 where: short stacking energy: -92.628 Base-Backbone interact. energy: -0.072 local terms energy: -95.027876 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -26.436 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: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -307.059469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.059469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.059469 (E_RNA) where: Base-Base interactions energy: -210.993 where: short stacking energy: -86.539 Base-Backbone interact. energy: -0.977 local terms energy: -95.089267 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -25.002 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: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -262.779901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.779901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.779901 (E_RNA) where: Base-Base interactions energy: -182.167 where: short stacking energy: -59.465 Base-Backbone interact. energy: -0.171 local terms energy: -80.441585 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -15.892 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: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -223.058525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.058525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.058525 (E_RNA) where: Base-Base interactions energy: -145.816 where: short stacking energy: -67.304 Base-Backbone interact. energy: -0.636 local terms energy: -76.606289 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -11.407 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: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -199.761295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.761295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.761295 (E_RNA) where: Base-Base interactions energy: -120.930 where: short stacking energy: -55.145 Base-Backbone interact. energy: -0.323 local terms energy: -78.508465 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -5.767 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: 9, replica: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -142.111347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.111347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.111347 (E_RNA) where: Base-Base interactions energy: -84.534 where: short stacking energy: -50.130 Base-Backbone interact. energy: -0.336 local terms energy: -57.240846 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: 2.203 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: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -105.782382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.782382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.782382 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -37.740 Base-Backbone interact. energy: -0.098 local terms energy: -67.166908 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -9.605 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16259988 moves confirmed later: 18036939 all moves confirmed: 34296927 percent of confirmed moves: 4.287116 current total energy: -307.281906 recalc. total energy: -307.281906 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13478879 moves confirmed later: 14388288 all moves confirmed: 27867167 percent of confirmed moves: 3.483396 current total energy: -289.046240 recalc. total energy: -289.046240 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 19410765 moves confirmed later: 22142682 all moves confirmed: 41553447 percent of confirmed moves: 5.194181 current total energy: -273.900577 recalc. total energy: -273.900577 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 19602783 moves confirmed later: 22378612 all moves confirmed: 41981395 percent of confirmed moves: 5.247674 current total energy: -278.675923 recalc. total energy: -278.675923 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 26492620 moves confirmed later: 31477767 all moves confirmed: 57970387 percent of confirmed moves: 7.246298 current total energy: -265.489193 recalc. total energy: -265.489193 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25170854 moves confirmed later: 29683828 all moves confirmed: 54854682 percent of confirmed moves: 6.856835 current total energy: -217.234220 recalc. total energy: -217.234220 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 20347552 moves confirmed later: 23312317 all moves confirmed: 43659869 percent of confirmed moves: 5.457484 current total energy: -189.058868 recalc. total energy: -189.058868 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19430192 moves confirmed later: 22156115 all moves confirmed: 41586307 percent of confirmed moves: 5.198288 current total energy: -131.076638 recalc. total energy: -131.076638 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 32517323 moves confirmed later: 39347173 all moves confirmed: 71864496 percent of confirmed moves: 8.983062 current total energy: -53.700429 recalc. total energy: -53.700429 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 35878279 moves confirmed later: 43770260 all moves confirmed: 79648539 percent of confirmed moves: 9.956067 current total energy: -47.814580 recalc. total energy: -47.814580 Time of doing 8000000 iterations: 3429.542 seconds